diff --git a/phase_diagram/LiCoO/.dvcignore b/phase_diagram/LiCoO/.dvcignore new file mode 100644 index 0000000..5197305 --- /dev/null +++ b/phase_diagram/LiCoO/.dvcignore @@ -0,0 +1,3 @@ +# Add patterns of files dvc should ignore, which could improve +# the performance. Learn more at +# https://dvc.org/doc/user-guide/dvcignore diff --git a/phase_diagram/LiCoO/.gitignore b/phase_diagram/LiCoO/.gitignore new file mode 100644 index 0000000..3dfb27b --- /dev/null +++ b/phase_diagram/LiCoO/.gitignore @@ -0,0 +1,12 @@ +*.svg +*.png +nodes/ +*.cif +*.xyz +modified_phase_diagram.py +plot_potential_energies.py +read_json.py +test.py +plot_formation_energies.py +query_data.py +sort_data.py diff --git a/phase_diagram/LiCoO/dvc.lock b/phase_diagram/LiCoO/dvc.lock new file mode 100644 index 0000000..360e56f --- /dev/null +++ b/phase_diagram/LiCoO/dvc.lock @@ -0,0 +1,434 @@ +schema: '2.0' +stages: + initialize_LoadDataFile: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile + deps: + - path: LiCoO_schmidt_2021_with_terminals_mad_recomputed.xyz + hash: md5 + md5: ea06cfa86d02eae0bdc7350f8d1ce56d + size: 67865 + params: + params.yaml: + initialize_LoadDataFile: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: eade0c3d482bea2c254240bc8ae2b0b9 + size: 64 + dft_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name dft_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: a6d4e8bc463e8fbdd3c59222f1bd6b83 + size: 64 + params: + params.yaml: + dft_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: models.CustomCalc + device: + name: dft + outs: + - path: nodes/dft/0/PhaseDiagram/frames.xyz + hash: md5 + md5: c85407be7b5270f02570071238748a95 + size: 32487 + - path: nodes/dft/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 275121e4e77de3c66ae2f915dc48b559 + size: 64 + - path: nodes/dft/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: 518b765eb2f4b2a696e83fe70a359b46 + size: 3072871 + - path: nodes/dft/0/PhaseDiagram/results.csv + hash: md5 + md5: 097c8c4ab9160dce9e49b8ee5378002d + size: 1875 + grace_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name grace_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 6533169b253ae790486292417b596045 + size: 64 + params: + params.yaml: + grace_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + outs: + - path: nodes/grace/0/PhaseDiagram/frames.xyz + hash: md5 + md5: 1e624bf7e30a3f063bc13c3328b45075 + size: 73855 + - path: nodes/grace/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 9958ccb27f870123c5a68cd9a6604c31 + size: 64 + - path: nodes/grace/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: d74392155262e1542097898d8bb6d30b + size: 3073167 + - path: nodes/grace/0/PhaseDiagram/results.csv + hash: md5 + md5: 20fbc3e6e0408f20eca588aef6842739 + size: 2340 + mace-agnesi_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name mace-agnesi_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 6533169b253ae790486292417b596045 + size: 64 + params: + params.yaml: + mace-agnesi_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model + module: mace.calculators + outs: + - path: nodes/mace-agnesi/0/PhaseDiagram/frames.xyz + hash: md5 + md5: ebe533dfd15b71671c81e4fa28ec2961 + size: 73819 + - path: nodes/mace-agnesi/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 9168432515d53a17455bb5798866c638 + size: 64 + - path: nodes/mace-agnesi/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: e6495e6e3a671e300425c7530316b087 + size: 3123751 + - path: nodes/mace-agnesi/0/PhaseDiagram/results.csv + hash: md5 + md5: 9fd9c4f70bd54c78d29bb21f0d9e7926 + size: 2341 + mace-mpa-0_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name mace-mpa-0_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 621a192da3d3d7277547a2f5f8b60e2a + size: 64 + params: + params.yaml: + mace-mpa-0_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + default_dtype: float64 + dispersion: false + dispersion_cutoff: 21.167088422553647 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + outs: + - path: nodes/mace-mpa-0/0/PhaseDiagram/frames.xyz + hash: md5 + md5: 2af3c20fda285e7113d28dcedaac356e + size: 73830 + - path: nodes/mace-mpa-0/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 7fb8f2a8050cbc0f2475829d315d147e + size: 64 + - path: nodes/mace-mpa-0/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: 3c84a7f3413f6b237c3f3c6664d7078b + size: 3123031 + - path: nodes/mace-mpa-0/0/PhaseDiagram/results.csv + hash: md5 + md5: d9644d87aa6d4175bf9bea97897e526c + size: 2339 + mattersim_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name mattersim_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 6533169b253ae790486292417b596045 + size: 64 + params: + params.yaml: + mattersim_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: + kwargs: + module: mattersim.forcefield + outs: + - path: nodes/mattersim/0/PhaseDiagram/frames.xyz + hash: md5 + md5: 8ea88252c8754ae549f69aea63812ce1 + size: 73826 + - path: nodes/mattersim/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 52e652075fc50334cce43a31fb73db00 + size: 64 + - path: nodes/mattersim/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: a17938244aa6752f2c2b23e961e4e0e3 + size: 3122843 + - path: nodes/mattersim/0/PhaseDiagram/results.csv + hash: md5 + md5: 0e32850e1e73a832739537e16872777b + size: 1893 + ocp_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name ocp_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 6533169b253ae790486292417b596045 + size: 64 + params: + params.yaml: + ocp_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: OCPCalculator + device: + kwargs: + checkpoint_path: /mnt/nfs/ml_training/pretrained_ocp_models/eqV2_31M_omat_mp_salex.pt + seed: 0 + module: fairchem.core + outs: + - path: nodes/ocp/0/PhaseDiagram/frames.xyz + hash: md5 + md5: 9f7de51a67f82249432322f1c015ebc9 + size: 72184 + - path: nodes/ocp/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 9a18bab97a5008c7bdbc44c887a16cac + size: 64 + - path: nodes/ocp/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: 649644ad56b16866ce488d0ff03e249f + size: 3123691 + - path: nodes/ocp/0/PhaseDiagram/results.csv + hash: md5 + md5: 63cb731f349a0e6dd3f2c34b2a92a3d1 + size: 2344 + orb-v2_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name orb-v2_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 6533169b253ae790486292417b596045 + size: 64 + params: + params.yaml: + orb-v2_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: models.OrbCalc + device: + name: orb_v2 + outs: + - path: nodes/orb-v2/0/PhaseDiagram/frames.xyz + hash: md5 + md5: 13b93853fd40e7c5dac6f87d72511412 + size: 74061 + - path: nodes/orb-v2/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 59e98121019a691a55f3fa6a7ec21c94 + size: 64 + - path: nodes/orb-v2/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: dfff79d1976a99f1f75220c521231760 + size: 3123691 + - path: nodes/orb-v2/0/PhaseDiagram/results.csv + hash: md5 + md5: 202cfdf87ffba992b23d7339286d66bc + size: 2346 + sevennet_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name sevennet_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 6533169b253ae790486292417b596045 + size: 64 + params: + params.yaml: + sevennet_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: SevenNetCalculator + device: auto + kwargs: + modal: mpa + model: 7net-mf-ompa + module: sevenn.sevennet_calculator + outs: + - path: nodes/sevennet/0/PhaseDiagram/frames.xyz + hash: md5 + md5: 40bba964e40e9ea5ad9648576355b86d + size: 81805 + - path: nodes/sevennet/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 826f46462f9d79735d83033aba051234 + size: 64 + - path: nodes/sevennet/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: a3713d6a1f544c2f7cd24f848f16569b + size: 3123691 + - path: nodes/sevennet/0/PhaseDiagram/results.csv + hash: md5 + md5: 02614df65717fdb5d6366ffa497ba1b5 + size: 2331 + pet-mad_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name pet-mad_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 3fc76b72c29c9b1e96c76f49d4bb8904 + size: 154 + params: + params.yaml: + pet-mad_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: PETMADCalculator + device: + kwargs: + module: pet_mad.calculator + outs: + - path: nodes/pet-mad/0/PhaseDiagram/frames.xyz + hash: md5 + md5: 8beef976a678e8bf0c10263bf55142f1 + size: 36091 + - path: nodes/pet-mad/0/PhaseDiagram/node-meta.json + hash: md5 + md5: f60ea68ed6f4846b6e0c001150223cb4 + size: 155 + - path: nodes/pet-mad/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: f6836e132854f6f49a45fd6162e83f40 + size: 3070683 + - path: nodes/pet-mad/0/PhaseDiagram/results.csv + hash: md5 + md5: 4a145a0212f9715d4130181c7e17d6f5 + size: 2268 + mace-matpes-pbe-0_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name mace-matpes-pbe-0_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 7ed2696a167e6000486ae14391397261 + size: 64 + params: + params.yaml: + mace-matpes-pbe-0_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + outs: + - path: nodes/mace-matpes-pbe-0/0/PhaseDiagram/frames.xyz + hash: md5 + md5: ea9174c7e4cb91997dd1bc80e63ea298 + size: 73719 + - path: nodes/mace-matpes-pbe-0/0/PhaseDiagram/node-meta.json + hash: md5 + md5: 26c0fc7d4bd34f8214819ca39dbaac1b + size: 64 + - path: nodes/mace-matpes-pbe-0/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: 538e53cc34a7a7d3ec58bcedff46dfa7 + size: 3121747 + - path: nodes/mace-matpes-pbe-0/0/PhaseDiagram/results.csv + hash: md5 + md5: 72de24f786e63e94d5b06db92e67664c + size: 2327 + dft-qe_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name dft-qe_0_PhaseDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: eade0c3d482bea2c254240bc8ae2b0b9 + size: 64 + params: + params.yaml: + dft-qe_0_PhaseDiagram: + chemsys: + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: models.CustomCalc + device: + name: dft-qe + outs: + - path: nodes/dft-qe/0/PhaseDiagram/frames.xyz + hash: md5 + md5: 342c647891b7b70bf5c04d02d1772d52 + size: 45588 + - path: nodes/dft-qe/0/PhaseDiagram/node-meta.json + hash: md5 + md5: f330ab1b80c7c4b4626f55efb76a7d46 + size: 64 + - path: nodes/dft-qe/0/PhaseDiagram/phase_diagram.json + hash: md5 + md5: cdb907ae72b613e3c91c8bd1de8d6792 + size: 3070627 + - path: nodes/dft-qe/0/PhaseDiagram/results.csv + hash: md5 + md5: 35b9dc8c74d2bac058299ee11ac49e97 + size: 2270 diff --git a/phase_diagram/LiCoO/dvc.yaml b/phase_diagram/LiCoO/dvc.yaml new file mode 100644 index 0000000..b89093e --- /dev/null +++ b/phase_diagram/LiCoO/dvc.yaml @@ -0,0 +1,29 @@ +plots: +- dft-qe_0_PhaseDiagram_results: + x: + nodes/dft-qe/0/PhaseDiagram/results.csv: data_id + y: + nodes/dft-qe/0/PhaseDiagram/results.csv: formation_energy +stages: + dft-qe_0_PhaseDiagram: + cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name dft-qe_0_PhaseDiagram + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/dft-qe/0/PhaseDiagram/node-meta.json: + cache: false + outs: + - nodes/dft-qe/0/PhaseDiagram/frames.xyz + - nodes/dft-qe/0/PhaseDiagram/phase_diagram.json + - nodes/dft-qe/0/PhaseDiagram/results.csv + params: + - dft-qe_0_PhaseDiagram + initialize_LoadDataFile: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile + deps: + - LiCoO_schmidt_2021_with_terminals_mad_recomputed.xyz + metrics: + - nodes/initialize/LoadDataFile/node-meta.json: + cache: false + params: + - initialize_LoadDataFile diff --git a/phase_diagram/LiCoO/main.py b/phase_diagram/LiCoO/main.py new file mode 100644 index 0000000..6512c36 --- /dev/null +++ b/phase_diagram/LiCoO/main.py @@ -0,0 +1,21 @@ +import mlipx +import zntrack + +from models import MODELS + +project = zntrack.Project() + +frames = [] + +with project.group("initialize"): + for path in ['./LiCoO_schmidt_2021_with_terminals_mad_recomputed.xyz']: + frames.append(mlipx.LoadDataFile(path=path)) + + +for model_name, model in MODELS.items(): + for idx, data in enumerate(frames): + with project.group(model_name, str(idx)): + pd = mlipx.PhaseDiagram(data=data.frames, model=model) + + +project.build() diff --git a/phase_diagram/LiCoO/models.py b/phase_diagram/LiCoO/models.py new file mode 100644 index 0000000..dad1f26 --- /dev/null +++ b/phase_diagram/LiCoO/models.py @@ -0,0 +1,165 @@ +import mlipx +import dataclasses +from ase.calculators.calculator import Calculator +import sys +from ase.units import Bohr +from copy import deepcopy + + +MODELS = {} + +''' +MODELS["mace-matpes-pbe-0"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="MACECalculator", + device="auto", + kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model", "dtype": "float64"}, +) + +# Example MLIP +MODELS["mace-agnesi"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="MACECalculator", + device="auto", + kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model", "dtype": "float64"}, +) + +MODELS["mace-mpa-0"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="mace_mp", + device="auto", + kwargs={"model": "/mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model", "dispersion":False, "dispersion_cutoff":40*Bohr, "default_dtype": "float64"}, +) + +MODELS["sevennet"] = mlipx.GenericASECalculator( + module="sevenn.sevennet_calculator", + class_name="SevenNetCalculator", + device="auto", + kwargs={"model": "7net-mf-ompa", "modal": 'mpa'}, +) + +MODELS["mattersim"] = mlipx.GenericASECalculator( + module="mattersim.forcefield", + class_name="MatterSimCalculator", +) + +MODELS["ocp"] = mlipx.GenericASECalculator( + module="fairchem.core", + class_name="OCPCalculator", + kwargs={ + "checkpoint_path": "/mnt/nfs/ml_training/pretrained_ocp_models/eqV2_31M_omat_mp_salex.pt", + "seed" : 0 + }, +) + +MODELS["grace"] = mlipx.GenericASECalculator( + module="tensorpotential.calculator", + class_name="grace_fm", + kwargs={ + "model":"GRACE-2L-OAM", + } +) + +@dataclasses.dataclass +class OrbCalc: + name: str + device: str | None = None + + def get_calculator(self, **kwargs): + from orb_models.forcefield import pretrained + from orb_models.forcefield.calculator import ORBCalculator + + method = getattr(pretrained, self.name) + if self.device is None: + orbff = method(**kwargs) + calc = ORBCalculator(orbff, **kwargs) + elif self.device == "auto": + orbff = method(device="auto", **kwargs) + calc = ORBCalculator(orbff, device="auto", **kwargs) + else: + orbff = method(device=self.device, **kwargs) + calc = ORBCalculator(orbff, device=self.device, **kwargs) + return calc + +MODELS["orb-v2"] = OrbCalc(name="orb_v2") + +MODELS["pet-mad"] = mlipx.GenericASECalculator( + module="pet_mad.calculator", + class_name="PETMADCalculator", +) +''' + +import numpy as np +from ase.calculators.calculator import Calculator, all_properties, all_changes +from ase.calculators.calculator import PropertyNotImplementedError +from ase.io import read, write + +class CustomCalculator(Calculator): + """Special calculator for a single configuration. + + Used to remember the energy, force and stress for a given + configuration. If the positions, atomic numbers, unit cell, or + boundary conditions are changed, then asking for + energy/forces/stress will raise an exception.""" + + name = 'unknown' + implemented_properties = ['energy', 'forces'] + + def __init__(self, dataset_path, energy_key, identifier_key, **kwargs): + """Save energy, forces, stress, ... for the current configuration.""" + Calculator.__init__(self) + self.energy_key = energy_key + self.identifier_key = identifier_key + self.images = read(dataset_path, index=':') + + def calculate(self, atoms=None, properties=['energy'], system_changes=all_changes): + + self.atoms = deepcopy(atoms) + tmp_atoms_list = [a for a in self.images if a.info[self.identifier_key] + == self.atoms.info[self.identifier_key]] + assert len(tmp_atoms_list) == 1 + tmp_atoms = tmp_atoms_list[0] + for property in properties: + assert property in all_properties + if property == 'energy': + self.results[property] = tmp_atoms.info[self.energy_key] + elif property in ['magmom', 'free_energy']: + self.results[property] = tmp_atoms.info[property] + else: + self.results[property] = tmp_atoms.arrays[property] + +''' +@dataclasses.dataclass +class CustomCalc: + name: str + device: str | None = None + + def get_calculator(self, **kwargs): + calc = CustomCalculator(dataset_path="/mnt/nfs/mlipx_paper/final_phase_diagram/LiCoO_schmidt_2021.xyz", + energy_key="DFT_energy", identifier_key="index") + return calc + +MODELS["dft"] = CustomCalc(name="dft") +''' + +@dataclasses.dataclass +class CustomCalc: + name: str + device: str | None = None + + def get_calculator(self, **kwargs): + calc = CustomCalculator(dataset_path="/mnt/nfs/mlipx_paper/final_phase_diagram/LiCoO_schmidt_2021_with_terminals_mad_recomputed.xyz", + energy_key="DFT_energy", identifier_key="index") + return calc + +MODELS["dft-qe"] = CustomCalc(name="dft-qe") + + +# OPTIONAL +# ======== +# If you have custom property names you can use the UpdatedFramesCalc +# to set the energy, force and isolated_energies keys mlipx expects. +REFERENCE = mlipx.UpdateFramesCalc( + results_mapping={"energy": "DFT_energy"}#, "forces": "DFT_forces"}, +# info_mapping={mlipx.abc.ASEKeys.isolated_energies.value: "isolated_free_energies"}, +) diff --git a/phase_diagram/LiCoO/params.yaml b/phase_diagram/LiCoO/params.yaml new file mode 100644 index 0000000..7cb75a2 --- /dev/null +++ b/phase_diagram/LiCoO/params.yaml @@ -0,0 +1,13 @@ +dft-qe_0_PhaseDiagram: + chemsys: null + data_ids: null + fmax: 0.05 + geo_opt: false + model: + _cls: models.CustomCalc + device: null + name: dft-qe +initialize_LoadDataFile: + start: 0 + step: 1 + stop: null diff --git a/phase_diagram/LiCoO/zntrack.json b/phase_diagram/LiCoO/zntrack.json new file mode 100644 index 0000000..c98721a --- /dev/null +++ b/phase_diagram/LiCoO/zntrack.json @@ -0,0 +1,43 @@ +{ + "initialize_LoadDataFile": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/initialize/LoadDataFile" + }, + "path": "./LiCoO_schmidt_2021_with_terminals_mad_recomputed.xyz" + }, + "dft-qe_0_PhaseDiagram": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/dft-qe/0/PhaseDiagram" + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "models", + "cls": "CustomCalc" + } + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.xyz" + } + } +} \ No newline at end of file diff --git a/pourbaix_diagram/LiCoO/.dvcignore b/pourbaix_diagram/LiCoO/.dvcignore new file mode 100644 index 0000000..5197305 --- /dev/null +++ b/pourbaix_diagram/LiCoO/.dvcignore @@ -0,0 +1,3 @@ +# Add patterns of files dvc should ignore, which could improve +# the performance. Learn more at +# https://dvc.org/doc/user-guide/dvcignore diff --git a/pourbaix_diagram/LiCoO/dvc.lock b/pourbaix_diagram/LiCoO/dvc.lock new file mode 100644 index 0000000..54e8b5e --- /dev/null +++ b/pourbaix_diagram/LiCoO/dvc.lock @@ -0,0 +1,456 @@ +schema: '2.0' +stages: + initialize_LoadDataFile: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile + deps: + - path: LiCoO_schmidt_2021_mad_recomputed.xyz + hash: md5 + md5: 673e85ce3c260a7fa3461c382546cfe7 + size: 63593 + params: + params.yaml: + initialize_LoadDataFile: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1115f3f708da90fc47c44cb2af5ec9f0 + size: 64 + dft_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name dft_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 5690d34cb951c577b991463c3a92c7f0 + size: 64 + params: + params.yaml: + dft_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: models.CustomCalc + device: + name: dft + pH: 0 + use_gibbs: false + outs: + - path: nodes/dft/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: c85407be7b5270f02570071238748a95 + size: 32487 + - path: nodes/dft/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: a66b0798bdb7881461177d3c7a743629 + size: 64 + - path: nodes/dft/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: 23864d03b1df44add5221279073a8fb3 + size: 137515 + - path: nodes/dft/0/PourbaixDiagram/results.csv + hash: md5 + md5: f350c7a1dfee09093671050fca16ef47 + size: 2336 + grace_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name grace_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 5690d34cb951c577b991463c3a92c7f0 + size: 64 + params: + params.yaml: + grace_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + pH: 0 + use_gibbs: false + outs: + - path: nodes/grace/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: d9276ffc65d8a97954a3f5b1312477ca + size: 68413 + - path: nodes/grace/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: 0a6dc2563172e91a5045d324174a44d1 + size: 64 + - path: nodes/grace/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: 4c3933bff29eaf5bcd2052662a07cf7e + size: 137515 + - path: nodes/grace/0/PourbaixDiagram/results.csv + hash: md5 + md5: fa48330c6134a55bd2ff748166451b70 + size: 2738 + mace_agnesi_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name mace_agnesi_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 5690d34cb951c577b991463c3a92c7f0 + size: 64 + params: + params.yaml: + mace_agnesi_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model + module: mace.calculators + pH: 0 + use_gibbs: false + outs: + - path: nodes/mace_agnesi/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: 5d102c70d2268bbb3f529e1474653912 + size: 68396 + - path: nodes/mace_agnesi/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: a517f1c9ce6f4fe88863ae4910fa8e56 + size: 64 + - path: nodes/mace_agnesi/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: f2dd27a60e439fb04baef54a01019b73 + size: 136991 + - path: nodes/mace_agnesi/0/PourbaixDiagram/results.csv + hash: md5 + md5: 17b94a1ef32f0aad6d9865fceaaa7bb6 + size: 2743 + mace_mpa0_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name mace_mpa0_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 5690d34cb951c577b991463c3a92c7f0 + size: 64 + params: + params.yaml: + mace_mpa0_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + default_dtype: float64 + dispersion: false + dispersion_cutoff: 21.167088422553647 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + pH: 0 + use_gibbs: false + outs: + - path: nodes/mace_mpa0/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: 5b701aa9e6303140c71d85aca1b524f3 + size: 68370 + - path: nodes/mace_mpa0/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: 4a0681534ec4bc4b478d2e7e3b5d39df + size: 64 + - path: nodes/mace_mpa0/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: 4c548fc9bf8059e3e36562d97afe597e + size: 136991 + - path: nodes/mace_mpa0/0/PourbaixDiagram/results.csv + hash: md5 + md5: 582aa1251b84438174f3f390237e6c2a + size: 2737 + mattersim_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name mattersim_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 5690d34cb951c577b991463c3a92c7f0 + size: 64 + params: + params.yaml: + mattersim_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: + kwargs: + module: mattersim.forcefield + pH: 0 + use_gibbs: false + outs: + - path: nodes/mattersim/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: d4d982d159f09e6dfb4b62059ae10b37 + size: 68343 + - path: nodes/mattersim/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: fdc8bfc01bbc037243483242c8259366 + size: 64 + - path: nodes/mattersim/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: 76a239aa2cb747ef1a17a696a9292950 + size: 137527 + - path: nodes/mattersim/0/PourbaixDiagram/results.csv + hash: md5 + md5: 8f19a11f292a4c924dd0b55bb7990426 + size: 2206 + ocp_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name ocp_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 5690d34cb951c577b991463c3a92c7f0 + size: 64 + params: + params.yaml: + ocp_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: OCPCalculator + device: + kwargs: + checkpoint_path: /mnt/nfs/ml_training/pretrained_ocp_models/eqV2_31M_omat_mp_salex.pt + seed: 0 + module: fairchem.core + pH: 0 + use_gibbs: false + outs: + - path: nodes/ocp/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: 61bdc0566a3fdc861ba5375ad1e4f128 + size: 66784 + - path: nodes/ocp/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: f6ec3245c59b9e611023cf4354c72b7b + size: 64 + - path: nodes/ocp/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: fda9465823f81ee37f3fef6e5c0ea9b4 + size: 136991 + - path: nodes/ocp/0/PourbaixDiagram/results.csv + hash: md5 + md5: 6b11e87f2b576d01e2b3748867122406 + size: 2741 + orb_v2_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name orb_v2_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 5690d34cb951c577b991463c3a92c7f0 + size: 64 + params: + params.yaml: + orb_v2_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: models.OrbCalc + device: + name: orb_v2 + pH: 0 + use_gibbs: false + outs: + - path: nodes/orb_v2/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: 82feb460161cb578081f5857c36324ef + size: 68607 + - path: nodes/orb_v2/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: e8fd44404b0207e81a47c1a98e14e4a9 + size: 64 + - path: nodes/orb_v2/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: 24e6ab2cb9674d398a549c6fcf308c99 + size: 136871 + - path: nodes/orb_v2/0/PourbaixDiagram/results.csv + hash: md5 + md5: 9300dca50f4aded1ffc73183f1b1b213 + size: 2748 + sevennet_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name sevennet_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 5690d34cb951c577b991463c3a92c7f0 + size: 64 + params: + params.yaml: + sevennet_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: SevenNetCalculator + device: auto + kwargs: + modal: mpa + model: 7net-mf-ompa + module: sevenn.sevennet_calculator + pH: 0 + use_gibbs: false + outs: + - path: nodes/sevennet/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: 0ea499a22f7f78324f91d84f79fae463 + size: 75908 + - path: nodes/sevennet/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: 84c620cc34960af78da05adc62c29d6a + size: 64 + - path: nodes/sevennet/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: c66295c69d27583ffb960ef5a48895fd + size: 136991 + - path: nodes/sevennet/0/PourbaixDiagram/results.csv + hash: md5 + md5: 48a007132386be741a9b32504ca157d2 + size: 2756 + PET_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name PET_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: c90c50de37185564e55670629471a550 + size: 154 + params: + params.yaml: + PET_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: PETMADCalculator + device: + kwargs: + module: pet_mad.calculator + pH: 0 + use_gibbs: false + outs: + - path: nodes/PET/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: 0c2c74fcac40d7e7064c4c4cf6ebf68c + size: 32889 + - path: nodes/PET/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: 0a0aa6eb9692cff3844f9d1375ec83ff + size: 155 + - path: nodes/PET/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: 8b13a84484c71ccef32e74662016a68f + size: 152339 + - path: nodes/PET/0/PourbaixDiagram/results.csv + hash: md5 + md5: 5175b033fadf5b5d8786f0422c64bda2 + size: 2693 + dft-qe_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name dft-qe_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1115f3f708da90fc47c44cb2af5ec9f0 + size: 64 + params: + params.yaml: + dft-qe_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: models.CustomCalc + device: + name: dft-qe + pH: 0 + use_gibbs: false + outs: + - path: nodes/dft-qe/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: 61de80d63dd19c22065d26f2eb1a1e90 + size: 42828 + - path: nodes/dft-qe/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: 6c17224ee7f35a95324765c3e8d19e8d + size: 64 + - path: nodes/dft-qe/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: caf0a2fcaa6ecb2b3cec3a93b379cca6 + size: 152407 + - path: nodes/dft-qe/0/PourbaixDiagram/results.csv + hash: md5 + md5: 3f14ab9a8beb8c80712e04128be64a78 + size: 2685 + mace-matpes-pbe-0_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name mace-matpes-pbe-0_0_PourbaixDiagram + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1115f3f708da90fc47c44cb2af5ec9f0 + size: 64 + params: + params.yaml: + mace-matpes-pbe-0_0_PourbaixDiagram: + V: 1.6 + data_ids: + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + pH: 0 + use_gibbs: false + outs: + - path: nodes/mace-matpes-pbe-0/0/PourbaixDiagram/frames.xyz + hash: md5 + md5: 1d72e719994fe73cc5c9288b615f4eb2 + size: 78222 + - path: nodes/mace-matpes-pbe-0/0/PourbaixDiagram/node-meta.json + hash: md5 + md5: 87eb695e5575ac068588995012d04ff7 + size: 64 + - path: nodes/mace-matpes-pbe-0/0/PourbaixDiagram/pourbaix_diagram.json + hash: md5 + md5: bababe7695e72ec6c4ec683539a3127d + size: 138951 + - path: nodes/mace-matpes-pbe-0/0/PourbaixDiagram/results.csv + hash: md5 + md5: 2909a1f9e87247ef68a7c6cf0af594c7 + size: 2743 diff --git a/pourbaix_diagram/LiCoO/dvc.yaml b/pourbaix_diagram/LiCoO/dvc.yaml new file mode 100644 index 0000000..018dd59 --- /dev/null +++ b/pourbaix_diagram/LiCoO/dvc.yaml @@ -0,0 +1,47 @@ +plots: +- mace-matpes-pbe-0_0_PourbaixDiagram_results: + x: + nodes/mace-matpes-pbe-0/0/PourbaixDiagram/results.csv: data_id + y: + nodes/mace-matpes-pbe-0/0/PourbaixDiagram/results.csv: pourbaix_decomposition_energy +- dft-qe_0_PourbaixDiagram_results: + x: + nodes/dft-qe/0/PourbaixDiagram/results.csv: data_id + y: + nodes/dft-qe/0/PourbaixDiagram/results.csv: pourbaix_decomposition_energy +stages: + dft-qe_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name dft-qe_0_PourbaixDiagram + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/dft-qe/0/PourbaixDiagram/node-meta.json: + cache: false + outs: + - nodes/dft-qe/0/PourbaixDiagram/frames.xyz + - nodes/dft-qe/0/PourbaixDiagram/pourbaix_diagram.json + - nodes/dft-qe/0/PourbaixDiagram/results.csv + params: + - dft-qe_0_PourbaixDiagram + initialize_LoadDataFile: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile + deps: + - LiCoO_schmidt_2021_mad_recomputed.xyz + metrics: + - nodes/initialize/LoadDataFile/node-meta.json: + cache: false + params: + - initialize_LoadDataFile + mace-matpes-pbe-0_0_PourbaixDiagram: + cmd: zntrack run mlipx.nodes.pourbaix_diagram.PourbaixDiagram --name mace-matpes-pbe-0_0_PourbaixDiagram + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/mace-matpes-pbe-0/0/PourbaixDiagram/node-meta.json: + cache: false + outs: + - nodes/mace-matpes-pbe-0/0/PourbaixDiagram/frames.xyz + - nodes/mace-matpes-pbe-0/0/PourbaixDiagram/pourbaix_diagram.json + - nodes/mace-matpes-pbe-0/0/PourbaixDiagram/results.csv + params: + - mace-matpes-pbe-0_0_PourbaixDiagram diff --git a/pourbaix_diagram/LiCoO/main.py b/pourbaix_diagram/LiCoO/main.py new file mode 100644 index 0000000..603440a --- /dev/null +++ b/pourbaix_diagram/LiCoO/main.py @@ -0,0 +1,21 @@ +import mlipx +import zntrack + +from models import MODELS + +project = zntrack.Project() + +frames = [] + +with project.group("initialize"): + for path in ['./LiCoO_schmidt_2021_mad_recomputed.xyz']: + frames.append(mlipx.LoadDataFile(path=path)) + + +for model_name, model in MODELS.items(): + for idx, data in enumerate(frames): + with project.group(model_name, str(idx)): + pd = mlipx.PourbaixDiagram(data=data.frames, model=model, pH=0, V=1.6) + + +project.build() diff --git a/pourbaix_diagram/LiCoO/models.py b/pourbaix_diagram/LiCoO/models.py new file mode 100644 index 0000000..dc06edf --- /dev/null +++ b/pourbaix_diagram/LiCoO/models.py @@ -0,0 +1,165 @@ +import mlipx +import dataclasses +from ase.calculators.calculator import Calculator +import sys +from ase.units import Bohr +from copy import deepcopy + + +MODELS = {} + +MODELS["mace-matpes-pbe-0"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="MACECalculator", + device="auto", + kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model", "dtype": "float64"}, +) + +''' +# Example MLIP +MODELS["mace-agnesi"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="MACECalculator", + device="auto", + kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model", "dtype": "float64"}, +) + +MODELS["mace-mpa-0"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="mace_mp", + device="auto", + kwargs={"model": "/mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model", "dispersion":False, "dispersion_cutoff":40*Bohr, "default_dtype": "float64"}, +) + +MODELS["sevennet"] = mlipx.GenericASECalculator( + module="sevenn.sevennet_calculator", + class_name="SevenNetCalculator", + device="auto", + kwargs={"model": "7net-mf-ompa", "modal": 'mpa'}, +) + +MODELS["mattersim"] = mlipx.GenericASECalculator( + module="mattersim.forcefield", + class_name="MatterSimCalculator", +) + +MODELS["ocp"] = mlipx.GenericASECalculator( + module="fairchem.core", + class_name="OCPCalculator", + kwargs={ + "checkpoint_path": "/mnt/nfs/ml_training/pretrained_ocp_models/eqV2_31M_omat_mp_salex.pt", + "seed" : 0 + }, +) + +MODELS["grace"] = mlipx.GenericASECalculator( + module="tensorpotential.calculator", + class_name="grace_fm", + kwargs={ + "model":"GRACE-2L-OAM", + } +) + +@dataclasses.dataclass +class OrbCalc: + name: str + device: str | None = None + + def get_calculator(self, **kwargs): + from orb_models.forcefield import pretrained + from orb_models.forcefield.calculator import ORBCalculator + + method = getattr(pretrained, self.name) + if self.device is None: + orbff = method(**kwargs) + calc = ORBCalculator(orbff, **kwargs) + elif self.device == "auto": + orbff = method(device="auto", **kwargs) + calc = ORBCalculator(orbff, device="auto", **kwargs) + else: + orbff = method(device=self.device, **kwargs) + calc = ORBCalculator(orbff, device=self.device, **kwargs) + return calc + +MODELS["orb-v2"] = OrbCalc(name="orb_v2") + +MODELS["pet-mad"] = mlipx.GenericASECalculator( + module="pet_mad.calculator", + class_name="PETMADCalculator", +) +''' + +import numpy as np +from ase.calculators.calculator import Calculator, all_properties, all_changes +from ase.calculators.calculator import PropertyNotImplementedError +from ase.io import read, write + +class CustomCalculator(Calculator): + """Special calculator for a single configuration. + + Used to remember the energy, force and stress for a given + configuration. If the positions, atomic numbers, unit cell, or + boundary conditions are changed, then asking for + energy/forces/stress will raise an exception.""" + + name = 'unknown' + implemented_properties = ['energy', 'forces'] + + def __init__(self, dataset_path, energy_key, identifier_key, **kwargs): + """Save energy, forces, stress, ... for the current configuration.""" + Calculator.__init__(self) + self.energy_key = energy_key + self.identifier_key = identifier_key + self.images = read(dataset_path, index=':') + + def calculate(self, atoms=None, properties=['energy'], system_changes=all_changes): + + self.atoms = deepcopy(atoms) + tmp_atoms_list = [a for a in self.images if a.info[self.identifier_key] + == self.atoms.info[self.identifier_key]] + assert len(tmp_atoms_list) == 1 + tmp_atoms = tmp_atoms_list[0] + for property in properties: + assert property in all_properties + if property == 'energy': + self.results[property] = tmp_atoms.info[self.energy_key] + elif property in ['magmom', 'free_energy']: + self.results[property] = tmp_atoms.info[property] + else: + self.results[property] = tmp_atoms.arrays[property] + +''' +@dataclasses.dataclass +class CustomCalc: + name: str + device: str | None = None + + def get_calculator(self, **kwargs): + calc = CustomCalculator(dataset_path="/mnt/nfs/mlipx_paper/final_phase_diagram/LiCoO_schmidt_2021.xyz", + energy_key="DFT_energy", identifier_key="index") + return calc + +MODELS["dft"] = CustomCalc(name="dft") +''' + +@dataclasses.dataclass +class CustomCalc: + name: str + device: str | None = None + + def get_calculator(self, **kwargs): + calc = CustomCalculator(dataset_path="/mnt/nfs/mlipx_paper/final_pourbaix_diagram/LiCoO_schmidt_2021_mad_recomputed.xyz", + energy_key="DFT_energy", identifier_key="index") + return calc + +MODELS["dft-qe"] = CustomCalc(name="dft-qe") + + +# OPTIONAL +# ======== +# If you have custom property names you can use the UpdatedFramesCalc +# to set the energy, force and isolated_energies keys mlipx expects. +REFERENCE = mlipx.UpdateFramesCalc( + results_mapping={"energy": "DFT_energy"}#, "forces": "DFT_forces"}, +# info_mapping={mlipx.abc.ASEKeys.isolated_energies.value: "isolated_free_energies"}, +) diff --git a/pourbaix_diagram/LiCoO/params.yaml b/pourbaix_diagram/LiCoO/params.yaml new file mode 100644 index 0000000..14fa902 --- /dev/null +++ b/pourbaix_diagram/LiCoO/params.yaml @@ -0,0 +1,30 @@ +dft-qe_0_PourbaixDiagram: + V: 1.6 + data_ids: null + fmax: 0.05 + geo_opt: false + model: + _cls: models.CustomCalc + device: null + name: dft-qe + pH: 0 + use_gibbs: false +initialize_LoadDataFile: + start: 0 + step: 1 + stop: null +mace-matpes-pbe-0_0_PourbaixDiagram: + V: 1.6 + data_ids: null + fmax: 0.05 + geo_opt: false + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + pH: 0 + use_gibbs: false diff --git a/pourbaix_diagram/LiCoO/zntrack.json b/pourbaix_diagram/LiCoO/zntrack.json new file mode 100644 index 0000000..2c4c1cb --- /dev/null +++ b/pourbaix_diagram/LiCoO/zntrack.json @@ -0,0 +1,77 @@ +{ + "initialize_LoadDataFile": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/initialize/LoadDataFile" + }, + "path": "./LiCoO_schmidt_2021_mad_recomputed.xyz" + }, + "mace-matpes-pbe-0_0_PourbaixDiagram": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/mace-matpes-pbe-0/0/PourbaixDiagram" + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.xyz" + } + }, + "dft-qe_0_PourbaixDiagram": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/dft-qe/0/PourbaixDiagram" + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "models", + "cls": "CustomCalc" + } + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.xyz" + } + } +} \ No newline at end of file diff --git a/relax/DODH_TTT/.dvcignore b/relax/DODH_TTT/.dvcignore new file mode 100644 index 0000000..5197305 --- /dev/null +++ b/relax/DODH_TTT/.dvcignore @@ -0,0 +1,3 @@ +# Add patterns of files dvc should ignore, which could improve +# the performance. Learn more at +# https://dvc.org/doc/user-guide/dvcignore diff --git a/relax/DODH_TTT/.gitignore b/relax/DODH_TTT/.gitignore new file mode 100644 index 0000000..46e329a --- /dev/null +++ b/relax/DODH_TTT/.gitignore @@ -0,0 +1,3 @@ +nodes/ +__pycache__/ +/dataset diff --git a/relax/DODH_TTT/dataset.dvc b/relax/DODH_TTT/dataset.dvc new file mode 100644 index 0000000..330d7c4 --- /dev/null +++ b/relax/DODH_TTT/dataset.dvc @@ -0,0 +1,6 @@ +outs: +- md5: b27e220324c60b6e80aa4d00f555aadc.dir + size: 8927 + nfiles: 1 + hash: md5 + path: dataset diff --git a/relax/DODH_TTT/dvc.lock b/relax/DODH_TTT/dvc.lock new file mode 100644 index 0000000..10d8f74 --- /dev/null +++ b/relax/DODH_TTT/dvc.lock @@ -0,0 +1,1858 @@ +schema: '2.0' +stages: + initialize_LoadDataFile: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile + deps: + - path: ../DODH_TTT.traj + hash: md5 + md5: 51c83476941a8eb91cb89fb3364cd5a1 + size: 6827 + params: + params.yaml: + initialize_LoadDataFile: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + chgnet_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + chgnet_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + chgnet_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: CHGNetCalculator + device: + kwargs: + module: chgnet.model + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/chgnet/StructureOptimization/frames.traj + hash: md5 + md5: 96bcfa473322cdc3e952f61528aaf0e0 + size: 423255 + - path: nodes/chgnet/StructureOptimization/node-meta.json + hash: md5 + md5: f6257bf5c00dd5e467c4e9c2b0b1e54d + size: 64 + - path: nodes/chgnet/StructureOptimization/plots.csv + hash: md5 + md5: 245166f552dcfbb768f649e6d1ac81bf + size: 3060 + initialize_LoadDataFile_1: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_1 + deps: + - path: dataset/H.traj + hash: md5 + md5: fbbba90e555242817327b9a0610d326c + size: 323 + params: + params.yaml: + initialize_LoadDataFile_1: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + chgnet_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + chgnet_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + chgnet_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: CHGNetCalculator + device: + kwargs: + module: chgnet.model + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/chgnet/StructureOptimization_1/frames.traj + hash: md5 + md5: 8afb0af24c6c21cefc7ccb66be6ef2a6 + size: 690 + - path: nodes/chgnet/StructureOptimization_1/node-meta.json + hash: md5 + md5: 2f94516ca9baf8078554afea2e08d25a + size: 64 + - path: nodes/chgnet/StructureOptimization_1/plots.csv + hash: md5 + md5: 39d921fe1f06527462667231a31ce0c2 + size: 42 + initialize_LoadDataFile_2: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_2 + deps: + - path: dataset/O.traj + hash: md5 + md5: 05583bb41a79e84a5e4d7a8052747a09 + size: 323 + params: + params.yaml: + initialize_LoadDataFile_2: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + chgnet_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + chgnet_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + chgnet_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: CHGNetCalculator + device: + kwargs: + module: chgnet.model + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/chgnet/StructureOptimization_2/frames.traj + hash: md5 + md5: fbd51d4f3117db6c457d10c9ca883ee7 + size: 690 + - path: nodes/chgnet/StructureOptimization_2/node-meta.json + hash: md5 + md5: ed38f7ce9efa137dc5fd25692189ccee + size: 64 + - path: nodes/chgnet/StructureOptimization_2/plots.csv + hash: md5 + md5: c5469fd55f6c64d122032c794fb4edee + size: 42 + initialize_LoadDataFile_3: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_3 + deps: + - path: dataset/Cu.traj + hash: md5 + md5: 7467a9563b2c7af6d9d23e27ac16c1ca + size: 323 + params: + params.yaml: + initialize_LoadDataFile_3: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + chgnet_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + chgnet_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + chgnet_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: CHGNetCalculator + device: + kwargs: + module: chgnet.model + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/chgnet/StructureOptimization_3/frames.traj + hash: md5 + md5: 94ae4661c7d205c128dbc5fa2c446aae + size: 691 + - path: nodes/chgnet/StructureOptimization_3/node-meta.json + hash: md5 + md5: 06ef8a13bc58ac683b5618fbc6f271da + size: 64 + - path: nodes/chgnet/StructureOptimization_3/plots.csv + hash: md5 + md5: 7e1d7210d88bc02025764a19684d9175 + size: 43 + initialize_LoadDataFile_4: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_4 + deps: + - path: dataset/DODH.traj + hash: md5 + md5: 54f9986a55a5bbbe4c4114db3f875707 + size: 8927 + params: + params.yaml: + initialize_LoadDataFile_4: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: eab3384382cd58e667f5b2f5d84553a3 + size: 64 + chgnet_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + chgnet_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: eab3384382cd58e667f5b2f5d84553a3 + size: 64 + params: + params.yaml: + chgnet_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: CHGNetCalculator + device: + kwargs: + module: chgnet.model + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/chgnet/StructureOptimization_4/frames.traj + hash: md5 + md5: 96bcfa473322cdc3e952f61528aaf0e0 + size: 423255 + - path: nodes/chgnet/StructureOptimization_4/node-meta.json + hash: md5 + md5: 8b29e30cd07be2accc58d9fc89ed563c + size: 64 + - path: nodes/chgnet/StructureOptimization_4/plots.csv + hash: md5 + md5: 245166f552dcfbb768f649e6d1ac81bf + size: 3060 + grace_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + grace_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/grace/StructureOptimization/frames.traj + hash: md5 + md5: 0bcb9792714f9db683def5ecadd2bf56 + size: 596931 + - path: nodes/grace/StructureOptimization/node-meta.json + hash: md5 + md5: 24cb7a04b0ed562fd5c8e7250cd222f1 + size: 64 + - path: nodes/grace/StructureOptimization/plots.csv + hash: md5 + md5: 77f3b7d91f5df4ac8b76044c4c1af872 + size: 4916 + grace_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + grace_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/grace/StructureOptimization_1/frames.traj + hash: md5 + md5: dfcef05d79711eb91be474e1b8f194f9 + size: 626 + - path: nodes/grace/StructureOptimization_1/node-meta.json + hash: md5 + md5: d74ae02663cce09a716da959b0d63b8a + size: 64 + - path: nodes/grace/StructureOptimization_1/plots.csv + hash: md5 + md5: b28d82acf7521d71ceed89ba6e8bf97c + size: 27 + grace_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + grace_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/grace/StructureOptimization_2/frames.traj + hash: md5 + md5: cfbd17d5fe2b2b2139d67035daa9ca00 + size: 626 + - path: nodes/grace/StructureOptimization_2/node-meta.json + hash: md5 + md5: 08d6919357e54144fe4367a45b8d315f + size: 64 + - path: nodes/grace/StructureOptimization_2/plots.csv + hash: md5 + md5: b28d82acf7521d71ceed89ba6e8bf97c + size: 27 + grace_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + grace_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/grace/StructureOptimization_3/frames.traj + hash: md5 + md5: 520db31b3d803f16e5c1ca0e42e8fb79 + size: 626 + - path: nodes/grace/StructureOptimization_3/node-meta.json + hash: md5 + md5: 2c4506bf82157484fe2ff089f2084e22 + size: 64 + - path: nodes/grace/StructureOptimization_3/plots.csv + hash: md5 + md5: b28d82acf7521d71ceed89ba6e8bf97c + size: 27 + grace_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + grace_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/grace/StructureOptimization_4/frames.traj + hash: md5 + md5: 0bcb9792714f9db683def5ecadd2bf56 + size: 596931 + - path: nodes/grace/StructureOptimization_4/node-meta.json + hash: md5 + md5: eb934dceaeed8e77f89c3c239f824a5e + size: 64 + - path: nodes/grace/StructureOptimization_4/plots.csv + hash: md5 + md5: 77f3b7d91f5df4ac8b76044c4c1af872 + size: 4916 + mace_agnesi_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_agnesi_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + mace_agnesi_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_agnesi/StructureOptimization/frames.traj + hash: md5 + md5: 87f3bf136f2dd7823511e016b85e56df + size: 858843 + - path: nodes/mace_agnesi/StructureOptimization/node-meta.json + hash: md5 + md5: 306994ec314c0746651f0064ed178b3d + size: 64 + - path: nodes/mace_agnesi/StructureOptimization/plots.csv + hash: md5 + md5: b7c026bfcd33256be5bc71b078c64837 + size: 7154 + mace_agnesi_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_agnesi_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + mace_agnesi_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_agnesi/StructureOptimization_1/frames.traj + hash: md5 + md5: 505fbfa995f74efc2727d877c9744bfc + size: 662 + - path: nodes/mace_agnesi/StructureOptimization_1/node-meta.json + hash: md5 + md5: 878da3d2a400a056ea921ef6dad3cadd + size: 64 + - path: nodes/mace_agnesi/StructureOptimization_1/plots.csv + hash: md5 + md5: 98eadc3268104424fe29f2aef3d45bc7 + size: 35 + mace_agnesi_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_agnesi_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + mace_agnesi_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_agnesi/StructureOptimization_2/frames.traj + hash: md5 + md5: e4480c79567723db99521ed22e77aa8d + size: 662 + - path: nodes/mace_agnesi/StructureOptimization_2/node-meta.json + hash: md5 + md5: 0be9c9a099133a012286804f8ff7ba14 + size: 64 + - path: nodes/mace_agnesi/StructureOptimization_2/plots.csv + hash: md5 + md5: d8a9a4b49816b1ecfd0a7e264851f16f + size: 35 + mace_agnesi_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_agnesi_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + mace_agnesi_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_agnesi/StructureOptimization_3/frames.traj + hash: md5 + md5: 379406dfaa2ccd186e9555ea3a50fe31 + size: 662 + - path: nodes/mace_agnesi/StructureOptimization_3/node-meta.json + hash: md5 + md5: 24debebbe726c7c64868b8d968b62b58 + size: 64 + - path: nodes/mace_agnesi/StructureOptimization_3/plots.csv + hash: md5 + md5: a0d487e681ae8e55a62af6e01e0da34a + size: 35 + mace_agnesi_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_agnesi_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + mace_agnesi_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_agnesi/StructureOptimization_4/frames.traj + hash: md5 + md5: fb7f8f8deb4709f3b41e082df7d8e2ae + size: 858411 + - path: nodes/mace_agnesi/StructureOptimization_4/node-meta.json + hash: md5 + md5: 3a8345fb47d4c6a5a4f71701e427ff80 + size: 64 + - path: nodes/mace_agnesi/StructureOptimization_4/plots.csv + hash: md5 + md5: 0dfedda0f82cf3a1e5fbbb45d35ca75d + size: 7143 + mace_matpes-omat_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_matpes-omat_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + mace_matpes-omat_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_matpes-omat/StructureOptimization/frames.traj + hash: md5 + md5: 2dbea24a1ebc6f59b193a4cc8735622f + size: 512744 + - path: nodes/mace_matpes-omat/StructureOptimization/node-meta.json + hash: md5 + md5: d9dae567b7fe3f9eebcb3cda3d9b59f7 + size: 64 + - path: nodes/mace_matpes-omat/StructureOptimization/plots.csv + hash: md5 + md5: df603eb2f6654d6aa16bd7a80dad833f + size: 4028 + mace_matpes-omat_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_matpes-omat_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + mace_matpes-omat_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_matpes-omat/StructureOptimization_1/frames.traj + hash: md5 + md5: 552a78cf66bd708baab33c0c8ab02676 + size: 664 + - path: nodes/mace_matpes-omat/StructureOptimization_1/node-meta.json + hash: md5 + md5: b1cdc4df5ebc2c6ec2414a67b578dd48 + size: 64 + - path: nodes/mace_matpes-omat/StructureOptimization_1/plots.csv + hash: md5 + md5: 66e3f9c8af5f4735b9885a87cbc2f4c5 + size: 42 + mace_matpes-omat_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_matpes-omat_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + mace_matpes-omat_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_matpes-omat/StructureOptimization_2/frames.traj + hash: md5 + md5: 5327f42ee06ca8345c35cd234c452c05 + size: 664 + - path: nodes/mace_matpes-omat/StructureOptimization_2/node-meta.json + hash: md5 + md5: 71c84efe15bd267bd4e5b122468e3fa0 + size: 64 + - path: nodes/mace_matpes-omat/StructureOptimization_2/plots.csv + hash: md5 + md5: 6404015a4b31ab87970a8c1bb38b3993 + size: 42 + mace_matpes-omat_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_matpes-omat_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + mace_matpes-omat_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_matpes-omat/StructureOptimization_3/frames.traj + hash: md5 + md5: 9110fcbc212fedfa855dfd1c02a82af8 + size: 668 + - path: nodes/mace_matpes-omat/StructureOptimization_3/node-meta.json + hash: md5 + md5: c22c3a39beb68baf53035ce917f63563 + size: 64 + - path: nodes/mace_matpes-omat/StructureOptimization_3/plots.csv + hash: md5 + md5: 7acfabcf6954167165f2c02aa1d7521e + size: 44 + mace_matpes-omat_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_matpes-omat_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + mace_matpes-omat_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_matpes-omat/StructureOptimization_4/frames.traj + hash: md5 + md5: b8c6f940cb9039aac1985c4a9e3a9023 + size: 1067533 + - path: nodes/mace_matpes-omat/StructureOptimization_4/node-meta.json + hash: md5 + md5: 5b9d57caa1bbc0e3ff2bf0507e0f5f44 + size: 64 + - path: nodes/mace_matpes-omat/StructureOptimization_4/plots.csv + hash: md5 + md5: 7c46b60ea206345f555fbc052f4efcf7 + size: 8658 + mace_mpa0_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + mace_mpa0_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_mpa0/StructureOptimization/frames.traj + hash: md5 + md5: f2e8e0da2425a819e85b219895ad3612 + size: 873114 + - path: nodes/mace_mpa0/StructureOptimization/node-meta.json + hash: md5 + md5: 16e0503d4ca754253629851ad87bb02b + size: 64 + - path: nodes/mace_mpa0/StructureOptimization/plots.csv + hash: md5 + md5: f19ae1c7e6df7ac4eb5af3008f640a4a + size: 7036 + mace_mpa0_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + mace_mpa0_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_mpa0/StructureOptimization_1/frames.traj + hash: md5 + md5: 93cba46bc7a0eaca6bca02f05c2a3a77 + size: 664 + - path: nodes/mace_mpa0/StructureOptimization_1/node-meta.json + hash: md5 + md5: 99df6b0b40c688296ab2e0dadfc727fa + size: 64 + - path: nodes/mace_mpa0/StructureOptimization_1/plots.csv + hash: md5 + md5: 2549c1b82c6ec7869cfae4ccfe20565c + size: 42 + mace_mpa0_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + mace_mpa0_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_mpa0/StructureOptimization_2/frames.traj + hash: md5 + md5: 585a1bbb34c95385d0bb4b879ecce565 + size: 664 + - path: nodes/mace_mpa0/StructureOptimization_2/node-meta.json + hash: md5 + md5: 41121e19eb7ad00e66f8985c56f31c1e + size: 64 + - path: nodes/mace_mpa0/StructureOptimization_2/plots.csv + hash: md5 + md5: 2d4956146776c748f95ee1ada63ee852 + size: 42 + mace_mpa0_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + mace_mpa0_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_mpa0/StructureOptimization_3/frames.traj + hash: md5 + md5: b1fa0c284478bfac249a923fd5b28e65 + size: 664 + - path: nodes/mace_mpa0/StructureOptimization_3/node-meta.json + hash: md5 + md5: f865fc85c3ed6e535f2be72bad11269d + size: 64 + - path: nodes/mace_mpa0/StructureOptimization_3/plots.csv + hash: md5 + md5: 7400854e4b28dc516b74d70cfc27055e + size: 42 + mace_mpa0_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + mace_mpa0_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mace_mpa0/StructureOptimization_4/frames.traj + hash: md5 + md5: bf0cfa82200b34b6e45f189f489c77b9 + size: 752776 + - path: nodes/mace_mpa0/StructureOptimization_4/node-meta.json + hash: md5 + md5: 6dc8deb4afc8c9618af9e8fb92115f81 + size: 64 + - path: nodes/mace_mpa0/StructureOptimization_4/plots.csv + hash: md5 + md5: 2062e7b07e5bdb93086e91ddc6c2e3b2 + size: 6037 + orb_v2_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v2_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + orb_v2_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v2 + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v2/StructureOptimization/frames.traj + hash: md5 + md5: e34cb538a8ba721f88a9c082a18f43ba + size: 1692959 + - path: nodes/orb_v2/StructureOptimization/node-meta.json + hash: md5 + md5: c98d508dfa0e58503057d2ab8fa195f4 + size: 64 + - path: nodes/orb_v2/StructureOptimization/plots.csv + hash: md5 + md5: fde1d176899879c665fe94a315c211ba + size: 13906 + orb_v2_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v2_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + orb_v2_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v2 + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v2/StructureOptimization_1/frames.traj + hash: md5 + md5: 8ba0a9ce29a09aaf0ac71ee6bf4a5138 + size: 751 + - path: nodes/orb_v2/StructureOptimization_1/node-meta.json + hash: md5 + md5: 82b47a7252b8d7e28e79737c83809817 + size: 64 + - path: nodes/orb_v2/StructureOptimization_1/plots.csv + hash: md5 + md5: 457b6b36ca2579a160ed2e31a5c09fc2 + size: 49 + orb_v2_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v2_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + orb_v2_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v2 + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v2/StructureOptimization_2/frames.traj + hash: md5 + md5: dd0283e6154ae6d21ee52c11b5e0e28d + size: 757 + - path: nodes/orb_v2/StructureOptimization_2/node-meta.json + hash: md5 + md5: ea0965c8e923956921a8652c60078cba + size: 64 + - path: nodes/orb_v2/StructureOptimization_2/plots.csv + hash: md5 + md5: bb62d9c901ff4c863a52b5fe36df87ef + size: 53 + orb_v2_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v2_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + orb_v2_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v2 + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v2/StructureOptimization_3/frames.traj + hash: md5 + md5: cf4f5f3519b324e03db7f569ed6595aa + size: 757 + - path: nodes/orb_v2/StructureOptimization_3/node-meta.json + hash: md5 + md5: ddbe4ce46a90bb6fed44d6e2d5aa1ea3 + size: 64 + - path: nodes/orb_v2/StructureOptimization_3/plots.csv + hash: md5 + md5: cbc29f03d4d9bcebe1a0aa6db5ec296e + size: 53 + sevennet-mf-ompa_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + sevennet-mf-ompa_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + sevennet-mf-ompa_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: SevenNetCalculator + device: cpu + kwargs: + modal: mpa + model: 7net-mf-ompa + module: sevenn.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/sevennet-mf-ompa/StructureOptimization/frames.traj + hash: md5 + md5: 8485c22c27b607c4ab8402b685719085 + size: 500650 + - path: nodes/sevennet-mf-ompa/StructureOptimization/node-meta.json + hash: md5 + md5: f8ab554a194d12f8e4db407b91a44b14 + size: 64 + - path: nodes/sevennet-mf-ompa/StructureOptimization/plots.csv + hash: md5 + md5: 8fe46bb2fd4edbd23aba8299d3867faf + size: 3658 + sevennet-mf-ompa_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + sevennet-mf-ompa_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + sevennet-mf-ompa_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: SevenNetCalculator + device: cpu + kwargs: + modal: mpa + model: 7net-mf-ompa + module: sevenn.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/sevennet-mf-ompa/StructureOptimization_1/frames.traj + hash: md5 + md5: e3ff08b0a48ccc939d7ab88f94644d95 + size: 709 + - path: nodes/sevennet-mf-ompa/StructureOptimization_1/node-meta.json + hash: md5 + md5: a2663b89d335896b2d9ad0b451aeae1a + size: 64 + - path: nodes/sevennet-mf-ompa/StructureOptimization_1/plots.csv + hash: md5 + md5: a7b70aacc73677b64a21ca07bd2d5a2c + size: 43 + sevennet-mf-ompa_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + sevennet-mf-ompa_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + sevennet-mf-ompa_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: SevenNetCalculator + device: cpu + kwargs: + modal: mpa + model: 7net-mf-ompa + module: sevenn.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/sevennet-mf-ompa/StructureOptimization_2/frames.traj + hash: md5 + md5: e95a3606da75fcb549202a1c128d613d + size: 709 + - path: nodes/sevennet-mf-ompa/StructureOptimization_2/node-meta.json + hash: md5 + md5: 3334e720ead5128b4dfcd579ed38dc28 + size: 64 + - path: nodes/sevennet-mf-ompa/StructureOptimization_2/plots.csv + hash: md5 + md5: bc4254f4112c9f9b1292569fb380a967 + size: 43 + sevennet-mf-ompa_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + sevennet-mf-ompa_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + sevennet-mf-ompa_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: SevenNetCalculator + device: cpu + kwargs: + modal: mpa + model: 7net-mf-ompa + module: sevenn.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/sevennet-mf-ompa/StructureOptimization_3/frames.traj + hash: md5 + md5: ba4f68ce3096a399debe41fb94cff1b5 + size: 709 + - path: nodes/sevennet-mf-ompa/StructureOptimization_3/node-meta.json + hash: md5 + md5: c5ca5eae75b5de5e5c25156c1dcda74e + size: 64 + - path: nodes/sevennet-mf-ompa/StructureOptimization_3/plots.csv + hash: md5 + md5: db06055076f8ec2316d0726dcf57fbe4 + size: 43 + sevennet-mf-ompa_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + sevennet-mf-ompa_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + sevennet-mf-ompa_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: SevenNetCalculator + device: cpu + kwargs: + modal: mpa + model: 7net-mf-ompa + module: sevenn.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/sevennet-mf-ompa/StructureOptimization_4/frames.traj + hash: md5 + md5: e6b1be0b9da717b430c2f9325358313e + size: 500599 + - path: nodes/sevennet-mf-ompa/StructureOptimization_4/node-meta.json + hash: md5 + md5: 2b6cd4320f7a14c64af98609388f7026 + size: 64 + - path: nodes/sevennet-mf-ompa/StructureOptimization_4/plots.csv + hash: md5 + md5: 24f50239d08f434ce8d60b84f662e528 + size: 3648 + mattersim_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mattersim_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + mattersim_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: cpu + kwargs: + module: mattersim.forcefield + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mattersim/StructureOptimization/frames.traj + hash: md5 + md5: b7946eca722cdec534117f9b50c01121 + size: 473562 + - path: nodes/mattersim/StructureOptimization/node-meta.json + hash: md5 + md5: 63a7998eb4b1be704057856d51f12972 + size: 64 + - path: nodes/mattersim/StructureOptimization/plots.csv + hash: md5 + md5: c55d5a42827758ba4a029b7b748b7c89 + size: 2801 + mattersim_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mattersim_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + mattersim_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: cpu + kwargs: + module: mattersim.forcefield + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mattersim/StructureOptimization_1/frames.traj + hash: md5 + md5: 613160570dfc2d8fb9636dfa04ae896d + size: 653 + - path: nodes/mattersim/StructureOptimization_1/node-meta.json + hash: md5 + md5: 30733ac89236113d39f10b7458a9011b + size: 64 + - path: nodes/mattersim/StructureOptimization_1/plots.csv + hash: md5 + md5: 81e1bbec90bf3b95fa9394b8e1820152 + size: 34 + mattersim_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mattersim_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + mattersim_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: cpu + kwargs: + module: mattersim.forcefield + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mattersim/StructureOptimization_2/frames.traj + hash: md5 + md5: 1bacabbf8c661ee7b7b51c3d83493b3b + size: 651 + - path: nodes/mattersim/StructureOptimization_2/node-meta.json + hash: md5 + md5: e384a8092478dba5755cbc2e21e4dd6d + size: 64 + - path: nodes/mattersim/StructureOptimization_2/plots.csv + hash: md5 + md5: 54192f8eda5b9853bfd734749558b9ea + size: 33 + mattersim_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mattersim_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + mattersim_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: cpu + kwargs: + module: mattersim.forcefield + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mattersim/StructureOptimization_3/frames.traj + hash: md5 + md5: 965efd8c10613c3bcba9048dfc8640ba + size: 653 + - path: nodes/mattersim/StructureOptimization_3/node-meta.json + hash: md5 + md5: 98fdaf513327eed98d0b0633d56ac8ae + size: 64 + - path: nodes/mattersim/StructureOptimization_3/plots.csv + hash: md5 + md5: 73693022d99b6588f56340be4dd53ba3 + size: 34 + mattersim_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mattersim_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + mattersim_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: cpu + kwargs: + module: mattersim.forcefield + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/mattersim/StructureOptimization_4/frames.traj + hash: md5 + md5: c475f5f1a7793fc9e4c7f172a85b786d + size: 465332 + - path: nodes/mattersim/StructureOptimization_4/node-meta.json + hash: md5 + md5: 1357c95e6146b4811262670dd70431f7 + size: 64 + - path: nodes/mattersim/StructureOptimization_4/plots.csv + hash: md5 + md5: ddc60cf05b8312b4a20e79f72801f889 + size: 2769 + PET_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + PET_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + PET_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: PETMADCalculator + device: cpu + kwargs: + version: latest + module: pet_mad.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/PET/StructureOptimization/frames.traj + hash: md5 + md5: 3d0c15099443b4667a3a4498b6ad0337 + size: 846301 + - path: nodes/PET/StructureOptimization/node-meta.json + hash: md5 + md5: d26def01860c1b996aa0b3241d33856e + size: 154 + - path: nodes/PET/StructureOptimization/plots.csv + hash: md5 + md5: dab0aa1277d4b3e43614e0b8dec8d52d + size: 6841 + PET_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + PET_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + PET_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: PETMADCalculator + device: cpu + kwargs: + version: latest + module: pet_mad.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/PET/StructureOptimization_1/frames.traj + hash: md5 + md5: 808fee53e71ada3ef1804f99e163cfa6 + size: 732 + - path: nodes/PET/StructureOptimization_1/node-meta.json + hash: md5 + md5: 647e0c18b8c5ed9b089e2051048aa57b + size: 154 + - path: nodes/PET/StructureOptimization_1/plots.csv + hash: md5 + md5: 80ab71544bb2176acf10d24c02394313 + size: 43 + PET_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + PET_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + PET_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: PETMADCalculator + device: cpu + kwargs: + version: latest + module: pet_mad.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/PET/StructureOptimization_2/frames.traj + hash: md5 + md5: 20cc724e82ef72af49706b4e4b04582b + size: 732 + - path: nodes/PET/StructureOptimization_2/node-meta.json + hash: md5 + md5: 52d0dcbed0029ec096531684ccfd80dc + size: 154 + - path: nodes/PET/StructureOptimization_2/plots.csv + hash: md5 + md5: e8ae3dba6e5c241d77f67c9739fa7884 + size: 43 + PET_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + PET_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + PET_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: PETMADCalculator + device: cpu + kwargs: + version: latest + module: pet_mad.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/PET/StructureOptimization_3/frames.traj + hash: md5 + md5: 8bf10df54dbe5514a114c8ca5ff8c8f3 + size: 733 + - path: nodes/PET/StructureOptimization_3/node-meta.json + hash: md5 + md5: de98bd171732d1781cf0cccb2db2e36b + size: 154 + - path: nodes/PET/StructureOptimization_3/plots.csv + hash: md5 + md5: e4099a974e196cef11098c48f63a1170 + size: 44 + PET_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + PET_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + PET_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: PETMADCalculator + device: cpu + kwargs: + version: latest + module: pet_mad.calculator + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/PET/StructureOptimization_4/frames.traj + hash: md5 + md5: 75ee1f491ff5fe692a4341dbf1fa70a3 + size: 846278 + - path: nodes/PET/StructureOptimization_4/node-meta.json + hash: md5 + md5: 60aae16b6acf625ba69e727c90c17916 + size: 155 + - path: nodes/PET/StructureOptimization_4/plots.csv + hash: md5 + md5: a5705a871e9b140ff552e5c448183ae1 + size: 6871 + orb_v2_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v2_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + orb_v2_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v2 + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v2/StructureOptimization_4/frames.traj + hash: md5 + md5: e34cb538a8ba721f88a9c082a18f43ba + size: 1692959 + - path: nodes/orb_v2/StructureOptimization_4/node-meta.json + hash: md5 + md5: 697dc8ebb3ce5bb5edf9bce987b0c726 + size: 64 + - path: nodes/orb_v2/StructureOptimization_4/plots.csv + hash: md5 + md5: fde1d176899879c665fe94a315c211ba + size: 13906 + orb_v3_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v3_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + orb_v3_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v3_conservative_inf_omat + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v3/StructureOptimization/frames.traj + hash: md5 + md5: bb5d18ce60dc5031f1f85266f97caf57 + size: 934294 + - path: nodes/orb_v3/StructureOptimization/node-meta.json + hash: md5 + md5: 426e3c9c40c71449cba7fa9b353fd5f7 + size: 64 + - path: nodes/orb_v3/StructureOptimization/plots.csv + hash: md5 + md5: 0565d6a4d14ac4c7e458d6173785b7d1 + size: 7626 + orb_v3_StructureOptimization_1: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v3_StructureOptimization_1 + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: 9eb9fe3f2e47d841c849031559685c0e + size: 64 + params: + params.yaml: + orb_v3_StructureOptimization_1: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v3_conservative_inf_omat + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v3/StructureOptimization_1/frames.traj + hash: md5 + md5: a8c0714281260212d1ff230edd0a1564 + size: 647 + - path: nodes/orb_v3/StructureOptimization_1/node-meta.json + hash: md5 + md5: 8838b05c9d2a029237ab5f37a56ecfdc + size: 64 + - path: nodes/orb_v3/StructureOptimization_1/plots.csv + hash: md5 + md5: 9afa31317dbe03dab9ca5e31007795ac + size: 43 + orb_v3_StructureOptimization_2: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v3_StructureOptimization_2 + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 70e7f74dc1528d8a7661895381d96395 + size: 64 + params: + params.yaml: + orb_v3_StructureOptimization_2: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v3_conservative_inf_omat + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v3/StructureOptimization_2/frames.traj + hash: md5 + md5: 57ee01f0c28fdbe2749336691b5f4097 + size: 645 + - path: nodes/orb_v3/StructureOptimization_2/node-meta.json + hash: md5 + md5: 3d1912d489f711316c7010ff1fb268f0 + size: 64 + - path: nodes/orb_v3/StructureOptimization_2/plots.csv + hash: md5 + md5: 096c4d35e3f826ed1f1cb69e0628483c + size: 42 + orb_v3_StructureOptimization_3: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v3_StructureOptimization_3 + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 7f3f3dfd5164a65c43f6399c04c55559 + size: 64 + params: + params.yaml: + orb_v3_StructureOptimization_3: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v3_conservative_inf_omat + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v3/StructureOptimization_3/frames.traj + hash: md5 + md5: de8021a76930f1fbd906d2dd3847a81f + size: 647 + - path: nodes/orb_v3/StructureOptimization_3/node-meta.json + hash: md5 + md5: fb50564a2d6c1ac3b6b05235b697c22f + size: 64 + - path: nodes/orb_v3/StructureOptimization_3/plots.csv + hash: md5 + md5: 3402864e511e05c88681ac2259df6286 + size: 43 + orb_v3_StructureOptimization_4: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v3_StructureOptimization_4 + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 41b4c7ef81befde12f7dc374bc025e48 + size: 64 + params: + params.yaml: + orb_v3_StructureOptimization_4: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v3_conservative_inf_omat + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/orb_v3/StructureOptimization_4/frames.traj + hash: md5 + md5: ae80d669f5d21e8c59647b3bc5f044e0 + size: 699403 + - path: nodes/orb_v3/StructureOptimization_4/node-meta.json + hash: md5 + md5: 1de6c2ff5d16392abb46a3746f8d383c + size: 64 + - path: nodes/orb_v3/StructureOptimization_4/plots.csv + hash: md5 + md5: 4ee8cdd729092ea0c8673356dc4d9f0f + size: 5641 + eqV2_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + eqV2_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 1a9f65e94b47805ac210929205146f72 + size: 64 + params: + params.yaml: + eqV2_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: OCPCalculator + device: + kwargs: + checkpoint_path: /mnt/nfs/ml_training/pretrained_ocp_models/eqV2_31M_omat_mp_salex.pt + seed: 203 + module: fairchem.core + optimizer: LBFGS + steps: 500 + outs: + - path: nodes/eqV2/StructureOptimization/frames.traj + hash: md5 + md5: c05bc7f30835b1621a2dc8a02901510e + size: 2101610 + - path: nodes/eqV2/StructureOptimization/node-meta.json + hash: md5 + md5: e3c7ec687e199f421dbdb6f4b43904e3 + size: 64 + - path: nodes/eqV2/StructureOptimization/plots.csv + hash: md5 + md5: aae13646128a1c4ca8a467975f2e38c4 + size: 17061 diff --git a/relax/DODH_TTT/dvc.yaml b/relax/DODH_TTT/dvc.yaml new file mode 100644 index 0000000..38dfd26 --- /dev/null +++ b/relax/DODH_TTT/dvc.yaml @@ -0,0 +1,264 @@ +plots: +- mace_agnesi_StructureOptimization_plots_0: + x: + nodes/mace_agnesi/StructureOptimization/plots.csv: step + y: + nodes/mace_agnesi/StructureOptimization/plots.csv: energy +- mace_agnesi_StructureOptimization_plots_1: + x: + nodes/mace_agnesi/StructureOptimization/plots.csv: step + y: + nodes/mace_agnesi/StructureOptimization/plots.csv: fmax +- grace_StructureOptimization_plots_0: + x: + nodes/grace/StructureOptimization/plots.csv: step + y: + nodes/grace/StructureOptimization/plots.csv: energy +- grace_StructureOptimization_plots_1: + x: + nodes/grace/StructureOptimization/plots.csv: step + y: + nodes/grace/StructureOptimization/plots.csv: fmax +- mace_mpa0_StructureOptimization_plots_0: + x: + nodes/mace_mpa0/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/StructureOptimization/plots.csv: energy +- mace_mpa0_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/StructureOptimization/plots.csv: fmax +- mace_matpes-omat_StructureOptimization_plots_0: + x: + nodes/mace_matpes-omat/StructureOptimization/plots.csv: step + y: + nodes/mace_matpes-omat/StructureOptimization/plots.csv: energy +- mace_matpes-omat_StructureOptimization_plots_1: + x: + nodes/mace_matpes-omat/StructureOptimization/plots.csv: step + y: + nodes/mace_matpes-omat/StructureOptimization/plots.csv: fmax +- sevennet-mf-ompa_StructureOptimization_plots_0: + x: + nodes/sevennet-mf-ompa/StructureOptimization/plots.csv: step + y: + nodes/sevennet-mf-ompa/StructureOptimization/plots.csv: energy +- sevennet-mf-ompa_StructureOptimization_plots_1: + x: + nodes/sevennet-mf-ompa/StructureOptimization/plots.csv: step + y: + nodes/sevennet-mf-ompa/StructureOptimization/plots.csv: fmax +- mattersim_StructureOptimization_plots_0: + x: + nodes/mattersim/StructureOptimization/plots.csv: step + y: + nodes/mattersim/StructureOptimization/plots.csv: energy +- mattersim_StructureOptimization_plots_1: + x: + nodes/mattersim/StructureOptimization/plots.csv: step + y: + nodes/mattersim/StructureOptimization/plots.csv: fmax +- eqV2_StructureOptimization_plots_0: + x: + nodes/eqV2/StructureOptimization/plots.csv: step + y: + nodes/eqV2/StructureOptimization/plots.csv: energy +- eqV2_StructureOptimization_plots_1: + x: + nodes/eqV2/StructureOptimization/plots.csv: step + y: + nodes/eqV2/StructureOptimization/plots.csv: fmax +- orb_v2_StructureOptimization_plots_0: + x: + nodes/orb_v2/StructureOptimization/plots.csv: step + y: + nodes/orb_v2/StructureOptimization/plots.csv: energy +- orb_v2_StructureOptimization_plots_1: + x: + nodes/orb_v2/StructureOptimization/plots.csv: step + y: + nodes/orb_v2/StructureOptimization/plots.csv: fmax +- orb_v3_StructureOptimization_plots_0: + x: + nodes/orb_v3/StructureOptimization/plots.csv: step + y: + nodes/orb_v3/StructureOptimization/plots.csv: energy +- orb_v3_StructureOptimization_plots_1: + x: + nodes/orb_v3/StructureOptimization/plots.csv: step + y: + nodes/orb_v3/StructureOptimization/plots.csv: fmax +- PET_StructureOptimization_plots_0: + x: + nodes/PET/StructureOptimization/plots.csv: step + y: + nodes/PET/StructureOptimization/plots.csv: energy +- PET_StructureOptimization_plots_1: + x: + nodes/PET/StructureOptimization/plots.csv: step + y: + nodes/PET/StructureOptimization/plots.csv: fmax +- chgnet_StructureOptimization_plots_0: + x: + nodes/chgnet/StructureOptimization/plots.csv: step + y: + nodes/chgnet/StructureOptimization/plots.csv: energy +- chgnet_StructureOptimization_plots_1: + x: + nodes/chgnet/StructureOptimization/plots.csv: step + y: + nodes/chgnet/StructureOptimization/plots.csv: fmax +stages: + PET_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + PET_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/PET/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/PET/StructureOptimization/frames.traj + - nodes/PET/StructureOptimization/plots.csv + params: + - PET_StructureOptimization + chgnet_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + chgnet_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/chgnet/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/chgnet/StructureOptimization/frames.traj + - nodes/chgnet/StructureOptimization/plots.csv + params: + - chgnet_StructureOptimization + eqV2_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + eqV2_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/eqV2/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/eqV2/StructureOptimization/frames.traj + - nodes/eqV2/StructureOptimization/plots.csv + params: + - eqV2_StructureOptimization + grace_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/grace/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/StructureOptimization/frames.traj + - nodes/grace/StructureOptimization/plots.csv + params: + - grace_StructureOptimization + initialize_LoadDataFile: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile + deps: + - ../DODH_TTT.traj + metrics: + - nodes/initialize/LoadDataFile/node-meta.json: + cache: false + params: + - initialize_LoadDataFile + mace_agnesi_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_agnesi_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/mace_agnesi/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_agnesi/StructureOptimization/frames.traj + - nodes/mace_agnesi/StructureOptimization/plots.csv + params: + - mace_agnesi_StructureOptimization + mace_matpes-omat_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_matpes-omat_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/mace_matpes-omat/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_matpes-omat/StructureOptimization/frames.traj + - nodes/mace_matpes-omat/StructureOptimization/plots.csv + params: + - mace_matpes-omat_StructureOptimization + mace_mpa0_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/mace_mpa0/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/StructureOptimization/frames.traj + - nodes/mace_mpa0/StructureOptimization/plots.csv + params: + - mace_mpa0_StructureOptimization + mattersim_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mattersim_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/mattersim/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mattersim/StructureOptimization/frames.traj + - nodes/mattersim/StructureOptimization/plots.csv + params: + - mattersim_StructureOptimization + orb_v2_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v2_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/orb_v2/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/orb_v2/StructureOptimization/frames.traj + - nodes/orb_v2/StructureOptimization/plots.csv + params: + - orb_v2_StructureOptimization + orb_v3_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + orb_v3_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/orb_v3/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/orb_v3/StructureOptimization/frames.traj + - nodes/orb_v3/StructureOptimization/plots.csv + params: + - orb_v3_StructureOptimization + sevennet-mf-ompa_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + sevennet-mf-ompa_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/sevennet-mf-ompa/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/sevennet-mf-ompa/StructureOptimization/frames.traj + - nodes/sevennet-mf-ompa/StructureOptimization/plots.csv + params: + - sevennet-mf-ompa_StructureOptimization diff --git a/relax/DODH_TTT/main.py b/relax/DODH_TTT/main.py new file mode 100644 index 0000000..862b017 --- /dev/null +++ b/relax/DODH_TTT/main.py @@ -0,0 +1,18 @@ +import zntrack +from models import MODELS +from glob import glob +import mlipx + + +project = zntrack.Project() + +fname = glob("../DODH_TTT.traj") +for DATAPATH in fname: + with project.group("initialize"): + data = mlipx.LoadDataFile(path=DATAPATH) + + for model_name, model in MODELS.items(): + with project.group(model_name): + geom_opt = mlipx.StructureOptimization(data=data.frames, model=model, fmax=0.01, steps=500) + +project.build() diff --git a/relax/DODH_TTT/models.py b/relax/DODH_TTT/models.py new file mode 100644 index 0000000..20e26ab --- /dev/null +++ b/relax/DODH_TTT/models.py @@ -0,0 +1,118 @@ +import mlipx +import dataclasses +from ase.calculators.calculator import Calculator +import sys + +MODELS = {} + +# Example MLIP +#MODELS["mace_medium"] = mlipx.GenericASECalculator( +# module="mace.calculators", +# class_name="MACECalculator", +# device="auto", +# kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/y7uhwpje-medium.model", "dtype": "float64"}, +#) +#MODELS["mace_large"] = mlipx.GenericASECalculator( +# module="mace.calculators", +# class_name="MACECalculator", +# device="auto", +# kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/43117273-large.model", "dtype": "float64"}, +#) +MODELS["mace_agnesi"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="MACECalculator", + device="auto", + kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model", "dtype": "float64"}, +) + +MODELS["grace"] = mlipx.GenericASECalculator( + module="tensorpotential.calculator", + class_name="grace_fm", + kwargs={ + "model":"GRACE-2L-OAM", + } +) + +MODELS["mace_mpa0"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="mace_mp", + device="cpu", + kwargs={"model": "/mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model", "dtype": "float64"}, +) + +MODELS["mace_matpes-omat"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="mace_mp", + device="cpu", + kwargs={"model": "/mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model", "dtype": "float64"}, +) + +MODELS["sevennet-mf-ompa"] = mlipx.GenericASECalculator( + module="sevenn.calculator", + class_name="SevenNetCalculator", + device="cpu", + kwargs={"model": "7net-mf-ompa", "modal": 'mpa'}, +) + + +MODELS["mattersim"] = mlipx.GenericASECalculator( + module="mattersim.forcefield", + class_name="MatterSimCalculator", + device="cpu", +) + +MODELS["eqV2"] = mlipx.GenericASECalculator( + module="fairchem.core", + class_name="OCPCalculator", + kwargs={ + "checkpoint_path": "/mnt/nfs/ml_training/pretrained_ocp_models/eqV2_31M_omat_mp_salex.pt", + "seed" : 203, + }, +) + +@dataclasses.dataclass +class OrbCalc: + name: str + device: str | None = None + + def get_calculator(self, **kwargs): + from orb_models.forcefield import pretrained + from orb_models.forcefield.calculator import ORBCalculator + + method = getattr(pretrained, self.name) + if self.device is None: + orbff = method(**kwargs) + calc = ORBCalculator(orbff, **kwargs) + elif self.device == "auto": + orbff = method(device="auto", **kwargs) + calc = ORBCalculator(orbff, device="auto", **kwargs) + else: + orbff = method(device=self.device, **kwargs) + calc = ORBCalculator(orbff, device=self.device, **kwargs) + return calc + +MODELS["orb_v2"] = OrbCalc(name="orb_v2", device="cpu") + +MODELS["orb_v3"] = OrbCalc(name="orb_v3_conservative_inf_omat", device="cpu") + +MODELS["PET"] = mlipx.GenericASECalculator( + module="pet_mad.calculator", + class_name="PETMADCalculator", + device = "cpu", + kwargs={"version": "latest"}, +) + +MODELS["chgnet"] = mlipx.GenericASECalculator( + module="chgnet.model", + class_name="CHGNetCalculator", +) + + +# OPTIONAL +# ======== +# If you have custom property names you can use the UpdatedFramesCalc +# to set the energy, force and isolated_energies keys mlipx expects. +REFERENCE = mlipx.UpdateFramesCalc( + results_mapping={"energy": "DFT_energy", "forces": "DFT_forces"}, +# info_mapping={mlipx.abc.ASEKeys.isolated_energies.value: "isolated_free_energies"}, +) diff --git a/relax/DODH_TTT/params.yaml b/relax/DODH_TTT/params.yaml new file mode 100644 index 0000000..e899ec1 --- /dev/null +++ b/relax/DODH_TTT/params.yaml @@ -0,0 +1,133 @@ +PET_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: PETMADCalculator + device: cpu + kwargs: + version: latest + module: pet_mad.calculator + optimizer: LBFGS + steps: 500 +chgnet_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: CHGNetCalculator + device: null + kwargs: null + module: chgnet.model + optimizer: LBFGS + steps: 500 +eqV2_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: OCPCalculator + device: null + kwargs: + checkpoint_path: /mnt/nfs/ml_training/pretrained_ocp_models/eqV2_31M_omat_mp_salex.pt + seed: 203 + module: fairchem.core + optimizer: LBFGS + steps: 500 +grace_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: LBFGS + steps: 500 +initialize_LoadDataFile: + start: 0 + step: 1 + stop: null +mace_agnesi_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MACECalculator + device: auto + kwargs: + dtype: float64 + model_paths: /mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 +mace_matpes-omat_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/MACE-matpes-pbe-omat-ft.model + module: mace.calculators + optimizer: LBFGS + steps: 500 +mace_mpa0_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: cpu + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: LBFGS + steps: 500 +mattersim_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: cpu + kwargs: null + module: mattersim.forcefield + optimizer: LBFGS + steps: 500 +orb_v2_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v2 + optimizer: LBFGS + steps: 500 +orb_v3_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: models.OrbCalc + device: cpu + name: orb_v3_conservative_inf_omat + optimizer: LBFGS + steps: 500 +sevennet-mf-ompa_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: SevenNetCalculator + device: cpu + kwargs: + modal: mpa + model: 7net-mf-ompa + module: sevenn.calculator + optimizer: LBFGS + steps: 500 diff --git a/relax/DODH_TTT/zntrack.json b/relax/DODH_TTT/zntrack.json new file mode 100644 index 0000000..b268a9b --- /dev/null +++ b/relax/DODH_TTT/zntrack.json @@ -0,0 +1,383 @@ +{ + "initialize_LoadDataFile": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/initialize/LoadDataFile" + }, + "path": "../DODH_TTT.traj" + }, + "mace_agnesi_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/mace_agnesi/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "grace_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/grace/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "mace_mpa0_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/mace_mpa0/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "mace_matpes-omat_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/mace_matpes-omat/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "sevennet-mf-ompa_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/sevennet-mf-ompa/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "mattersim_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/mattersim/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "eqV2_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/eqV2/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "orb_v2_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/orb_v2/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "models", + "cls": "OrbCalc" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "orb_v3_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/orb_v3/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "models", + "cls": "OrbCalc" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "PET_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/PET/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + }, + "chgnet_StructureOptimization": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/chgnet/StructureOptimization" + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.io", + "name": "initialize_LoadDataFile", + "cls": "LoadDataFile", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.traj" + } + } +} \ No newline at end of file diff --git a/relax/ammonia/.dvcignore b/relax/ammonia/.dvcignore new file mode 100644 index 0000000..5197305 --- /dev/null +++ b/relax/ammonia/.dvcignore @@ -0,0 +1,3 @@ +# Add patterns of files dvc should ignore, which could improve +# the performance. Learn more at +# https://dvc.org/doc/user-guide/dvcignore diff --git a/relax/ammonia/.gitignore b/relax/ammonia/.gitignore new file mode 100644 index 0000000..874e2f8 --- /dev/null +++ b/relax/ammonia/.gitignore @@ -0,0 +1,7 @@ +paraffin.db +slurm/ +README +nodes/ +__pycache__/ +submit.sh +/dataset diff --git a/relax/ammonia/dataset.dvc b/relax/ammonia/dataset.dvc new file mode 100644 index 0000000..2eac2bb --- /dev/null +++ b/relax/ammonia/dataset.dvc @@ -0,0 +1,6 @@ +outs: +- md5: d726a64d3b4ab1fa54370bef64ad1d99.dir + size: 3278110 + nfiles: 500 + hash: md5 + path: dataset diff --git a/relax/ammonia/dvc.lock b/relax/ammonia/dvc.lock new file mode 100644 index 0000000..6795221 --- /dev/null +++ b/relax/ammonia/dvc.lock @@ -0,0 +1,44413 @@ +schema: '2.0' +stages: + initialize_LoadDataFile_51: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_51 + deps: + - path: dataset/Ru_Ni_dft_0.xyz + hash: md5 + md5: 9fc09950c6242fa9927cb57c8491abf2 + size: 521 + params: + params.yaml: + initialize_LoadDataFile_51: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_51/node-meta.json + hash: md5 + md5: e2783053262237f046bce7d9d334d6eb + size: 64 + grace_0_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_0_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_51/node-meta.json + hash: md5 + md5: e2783053262237f046bce7d9d334d6eb + size: 64 + params: + params.yaml: + grace_0_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/0/StructureOptimization/frames.traj + hash: md5 + md5: a29ef7430eb55553d59d5347e9389b11 + size: 952 + - path: nodes/grace/0/StructureOptimization/node-meta.json + hash: md5 + md5: 606a9a6c8aade396e0ac6e2c022ca705 + size: 64 + - path: nodes/grace/0/StructureOptimization/plots.csv + hash: md5 + md5: e87e759d39e090dbd9dba260afeef960 + size: 42 + initialize_LoadDataFile_76: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_76 + deps: + - path: dataset/Ru_Ni_dft_100.xyz + hash: md5 + md5: 7de701887ac78a91c6844c7fede9961f + size: 4734 + params: + params.yaml: + initialize_LoadDataFile_76: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_76/node-meta.json + hash: md5 + md5: 52b21e76acff6d0f393406081e808cfa + size: 64 + grace_100_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_100_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_76/node-meta.json + hash: md5 + md5: 52b21e76acff6d0f393406081e808cfa + size: 64 + params: + params.yaml: + grace_100_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/100/StructureOptimization/frames.traj + hash: md5 + md5: bce6a2a27bd22717892792e630e6b76b + size: 133804 + - path: nodes/grace/100/StructureOptimization/node-meta.json + hash: md5 + md5: d77dd28d64235dba664ad808daa8c82e + size: 64 + - path: nodes/grace/100/StructureOptimization/plots.csv + hash: md5 + md5: 4bc396681bd2e788b1ab2860e0121243 + size: 1970 + initialize_LoadDataFile_80: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_80 + deps: + - path: dataset/Ru_Ni_dft_101.xyz + hash: md5 + md5: 6101691f1936ec260a90f9822ed26a2d + size: 4727 + params: + params.yaml: + initialize_LoadDataFile_80: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_80/node-meta.json + hash: md5 + md5: a88218267daf4f853e6c95343fdb9571 + size: 64 + grace_101_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_101_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_80/node-meta.json + hash: md5 + md5: a88218267daf4f853e6c95343fdb9571 + size: 64 + params: + params.yaml: + grace_101_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/101/StructureOptimization/frames.traj + hash: md5 + md5: 396b23a8094cd1ad19e11f00b6b5af48 + size: 136272 + - path: nodes/grace/101/StructureOptimization/node-meta.json + hash: md5 + md5: f39dc42694b24e80de08095509c6e2b3 + size: 64 + - path: nodes/grace/101/StructureOptimization/plots.csv + hash: md5 + md5: 5831284b147b67384fb40fb458e58785 + size: 2017 + initialize_LoadDataFile_96: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_96 + deps: + - path: dataset/Ru_Ni_dft_102.xyz + hash: md5 + md5: 338427e767f43cf8e56b93fb0c254c94 + size: 4620 + params: + params.yaml: + initialize_LoadDataFile_96: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_96/node-meta.json + hash: md5 + md5: 401e75e30eef260e98b79715f27b2b46 + size: 64 + grace_102_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_102_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_96/node-meta.json + hash: md5 + md5: 401e75e30eef260e98b79715f27b2b46 + size: 64 + params: + params.yaml: + grace_102_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/102/StructureOptimization/frames.traj + hash: md5 + md5: b9bd653c232e4e890cd5c9d5cf3b7d8c + size: 104778 + - path: nodes/grace/102/StructureOptimization/node-meta.json + hash: md5 + md5: aa9d75b17e929d141af41d3f4877c50b + size: 64 + - path: nodes/grace/102/StructureOptimization/plots.csv + hash: md5 + md5: 05a5b3f2b25fe16a203951281edb0188 + size: 1774 + initialize_LoadDataFile_90: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_90 + deps: + - path: dataset/Ru_Ni_dft_103.xyz + hash: md5 + md5: e3106c2f911b9f34a89803b25c33982e + size: 4849 + params: + params.yaml: + initialize_LoadDataFile_90: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_90/node-meta.json + hash: md5 + md5: 19c4256401a6dbcc7791114ce85833d9 + size: 64 + grace_103_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_103_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_90/node-meta.json + hash: md5 + md5: 19c4256401a6dbcc7791114ce85833d9 + size: 64 + params: + params.yaml: + grace_103_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/103/StructureOptimization/frames.traj + hash: md5 + md5: 2ced9b4cd3b83c7d336cd857bf6b4f83 + size: 402593 + - path: nodes/grace/103/StructureOptimization/node-meta.json + hash: md5 + md5: 6528cf0218e7642fcc915314e3af47e7 + size: 64 + - path: nodes/grace/103/StructureOptimization/plots.csv + hash: md5 + md5: 76934f979860d6668d7f39b5a43cf559 + size: 6315 + initialize_LoadDataFile_61: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_61 + deps: + - path: dataset/Ru_Ni_dft_104.xyz + hash: md5 + md5: 8eafd737e2c8e1ea57a2046eb3892cd3 + size: 4631 + params: + params.yaml: + initialize_LoadDataFile_61: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_61/node-meta.json + hash: md5 + md5: a4f842e3817e0f286dea65717a5af568 + size: 64 + grace_104_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_104_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_61/node-meta.json + hash: md5 + md5: a4f842e3817e0f286dea65717a5af568 + size: 64 + params: + params.yaml: + grace_104_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/104/StructureOptimization/frames.traj + hash: md5 + md5: d6568b934ae3372b68f8e4538a8a7ef8 + size: 167395 + - path: nodes/grace/104/StructureOptimization/node-meta.json + hash: md5 + md5: f8c72fafe29dc9738e980b8f5d6a9082 + size: 64 + - path: nodes/grace/104/StructureOptimization/plots.csv + hash: md5 + md5: d4f82b9b30c4a06cb3095b24a5bd7381 + size: 2582 + initialize_LoadDataFile_89: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_89 + deps: + - path: dataset/Ru_Ni_dft_105.xyz + hash: md5 + md5: 13aef6ab07c6b81dba3fb5fcdf62f528 + size: 4429 + params: + params.yaml: + initialize_LoadDataFile_89: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_89/node-meta.json + hash: md5 + md5: 430d9dcc446b394edfd87101fdb54dbb + size: 64 + grace_105_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_105_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_89/node-meta.json + hash: md5 + md5: 430d9dcc446b394edfd87101fdb54dbb + size: 64 + params: + params.yaml: + grace_105_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/105/StructureOptimization/frames.traj + hash: md5 + md5: 3607b2352ef2514601809d648705858a + size: 101072 + - path: nodes/grace/105/StructureOptimization/node-meta.json + hash: md5 + md5: ccb5bb57b1c268091a04444c76c2a040 + size: 64 + - path: nodes/grace/105/StructureOptimization/plots.csv + hash: md5 + md5: 8aec1c7032271f127d62d5b54b8a3411 + size: 1753 + initialize_LoadDataFile_108: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_108 + deps: + - path: dataset/Ru_Ni_dft_106.xyz + hash: md5 + md5: 58b8baa6e0a5381bfc059a155bdbdbd6 + size: 4630 + params: + params.yaml: + initialize_LoadDataFile_108: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_108/node-meta.json + hash: md5 + md5: b521a28d0c6daf00d6f28fa48f2817e0 + size: 64 + grace_106_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_106_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_108/node-meta.json + hash: md5 + md5: b521a28d0c6daf00d6f28fa48f2817e0 + size: 64 + params: + params.yaml: + grace_106_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/106/StructureOptimization/frames.traj + hash: md5 + md5: 08bd33ac320389d47443ead14831e2cb + size: 423315 + - path: nodes/grace/106/StructureOptimization/node-meta.json + hash: md5 + md5: 4459a1c20b489bdad9b6660b8520c472 + size: 64 + - path: nodes/grace/106/StructureOptimization/plots.csv + hash: md5 + md5: 03171d05344c98970de1247e6c29295d + size: 7002 + initialize_LoadDataFile_82: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_82 + deps: + - path: dataset/Ru_Ni_dft_107.xyz + hash: md5 + md5: 8ccdf192d4600624c9484db8b442c971 + size: 4742 + params: + params.yaml: + initialize_LoadDataFile_82: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_82/node-meta.json + hash: md5 + md5: 3e854b7c3c88b13899aa0d28f3f938b0 + size: 64 + grace_107_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_107_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_82/node-meta.json + hash: md5 + md5: 3e854b7c3c88b13899aa0d28f3f938b0 + size: 64 + params: + params.yaml: + grace_107_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/107/StructureOptimization/frames.traj + hash: md5 + md5: b75e8a8ec13ac2b08c23b74a42b67efe + size: 136620 + - path: nodes/grace/107/StructureOptimization/node-meta.json + hash: md5 + md5: 40aa73c51ff2feebf2e5d8d17606dc47 + size: 64 + - path: nodes/grace/107/StructureOptimization/plots.csv + hash: md5 + md5: 961941e0b93a9b3e067266d356a4f3f4 + size: 2016 + initialize_LoadDataFile_131: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_131 + deps: + - path: dataset/Ru_Ni_dft_108.xyz + hash: md5 + md5: c7979bd5dd8042f9a9deafd3eaf6b20f + size: 4724 + params: + params.yaml: + initialize_LoadDataFile_131: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_131/node-meta.json + hash: md5 + md5: 3e25a1507f1f90ad2fb3db728c5c5a83 + size: 64 + grace_108_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_108_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_131/node-meta.json + hash: md5 + md5: 3e25a1507f1f90ad2fb3db728c5c5a83 + size: 64 + params: + params.yaml: + grace_108_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/108/StructureOptimization/frames.traj + hash: md5 + md5: a1ea6c5e80061582749b5a25c55448d3 + size: 88731 + - path: nodes/grace/108/StructureOptimization/node-meta.json + hash: md5 + md5: 20e968c9b7868e1655e0d34b528a81b7 + size: 64 + - path: nodes/grace/108/StructureOptimization/plots.csv + hash: md5 + md5: 3aa339e8a6e97e4f471329d05ac8266c + size: 1463 + initialize_LoadDataFile_104: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_104 + deps: + - path: dataset/Ru_Ni_dft_109.xyz + hash: md5 + md5: 69aae769c3713fd6d51b603d2e2aae0f + size: 4729 + params: + params.yaml: + initialize_LoadDataFile_104: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_104/node-meta.json + hash: md5 + md5: c80f072fb76cd3f8e524f8db077e2ad0 + size: 64 + grace_109_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_109_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_104/node-meta.json + hash: md5 + md5: c80f072fb76cd3f8e524f8db077e2ad0 + size: 64 + params: + params.yaml: + grace_109_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/109/StructureOptimization/frames.traj + hash: md5 + md5: f3485392514ebde53302a2640738be01 + size: 138992 + - path: nodes/grace/109/StructureOptimization/node-meta.json + hash: md5 + md5: 68cd4fa43d69b7075c328ddbc81c91a3 + size: 64 + - path: nodes/grace/109/StructureOptimization/plots.csv + hash: md5 + md5: 90c3ff21e4f55a70f979b2b611807270 + size: 2070 + initialize_LoadDataFile_9: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_9 + deps: + - path: dataset/Ru_Ni_dft_10.xyz + hash: md5 + md5: e29e448242ccef1ac1d0e7e819f35fd7 + size: 4729 + params: + params.yaml: + initialize_LoadDataFile_9: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_9/node-meta.json + hash: md5 + md5: bafbbf0f078d6fd7751b804dd9415839 + size: 64 + grace_10_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_10_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_9/node-meta.json + hash: md5 + md5: bafbbf0f078d6fd7751b804dd9415839 + size: 64 + params: + params.yaml: + grace_10_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/10/StructureOptimization/frames.traj + hash: md5 + md5: 98025e7020131e42f5572451818938ab + size: 65497 + - path: nodes/grace/10/StructureOptimization/node-meta.json + hash: md5 + md5: 44f7d67377c42ebe1d180152617a0be8 + size: 64 + - path: nodes/grace/10/StructureOptimization/plots.csv + hash: md5 + md5: 9eebb77ddb7374e7e4576e4330a63c49 + size: 1085 + initialize_LoadDataFile_91: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_91 + deps: + - path: dataset/Ru_Ni_dft_110.xyz + hash: md5 + md5: 5dbd1e4fd9539a8167a652ef9fbd8c19 + size: 4951 + params: + params.yaml: + initialize_LoadDataFile_91: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_91/node-meta.json + hash: md5 + md5: e790d479bebbdfea27e21c73367fdd66 + size: 64 + grace_110_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_110_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_91/node-meta.json + hash: md5 + md5: e790d479bebbdfea27e21c73367fdd66 + size: 64 + params: + params.yaml: + grace_110_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/110/StructureOptimization/frames.traj + hash: md5 + md5: a05e2e021073307b99d126735254bf8f + size: 154474 + - path: nodes/grace/110/StructureOptimization/node-meta.json + hash: md5 + md5: 0d14be07456cad99fad4448e77f94b59 + size: 64 + - path: nodes/grace/110/StructureOptimization/plots.csv + hash: md5 + md5: b9536c7f6b4ca2fb293d7a1a7fc7e173 + size: 2225 + initialize_LoadDataFile_84: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_84 + deps: + - path: dataset/Ru_Ni_dft_111.xyz + hash: md5 + md5: 746a98a145fdd7d12d8e03cb9a599dcc + size: 612 + params: + params.yaml: + initialize_LoadDataFile_84: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_84/node-meta.json + hash: md5 + md5: ab40bfcc2ea2a73bfd85109de403027e + size: 64 + grace_111_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_111_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_84/node-meta.json + hash: md5 + md5: ab40bfcc2ea2a73bfd85109de403027e + size: 64 + params: + params.yaml: + grace_111_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/111/StructureOptimization/frames.traj + hash: md5 + md5: e7a77a08a8a640272d11c707e8aec7e7 + size: 1002 + - path: nodes/grace/111/StructureOptimization/node-meta.json + hash: md5 + md5: 92a74fc875c636a20133ffc221a493d8 + size: 64 + - path: nodes/grace/111/StructureOptimization/plots.csv + hash: md5 + md5: 4d2f575f0b1fbeecaf7ae63f19646603 + size: 60 + initialize_LoadDataFile_95: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_95 + deps: + - path: dataset/Ru_Ni_dft_112.xyz + hash: md5 + md5: 5b677c3b13a07d4c37fdf3324007200e + size: 8068 + params: + params.yaml: + initialize_LoadDataFile_95: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_95/node-meta.json + hash: md5 + md5: 4e2bffb3f08311315a5acf44fbe5a8dd + size: 64 + grace_112_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_112_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_95/node-meta.json + hash: md5 + md5: 4e2bffb3f08311315a5acf44fbe5a8dd + size: 64 + params: + params.yaml: + grace_112_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/112/StructureOptimization/frames.traj + hash: md5 + md5: 70325f5fb010f725c494f9692362d82a + size: 195368 + - path: nodes/grace/112/StructureOptimization/node-meta.json + hash: md5 + md5: 73b6250f0526e2921171e5012cf72f32 + size: 64 + - path: nodes/grace/112/StructureOptimization/plots.csv + hash: md5 + md5: 48daefa4924f30b207899bfe35fef050 + size: 1846 + initialize_LoadDataFile_103: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_103 + deps: + - path: dataset/Ru_Ni_dft_113.xyz + hash: md5 + md5: ee887d4bb6c7f5f8640624ef7f7dc83a + size: 8397 + params: + params.yaml: + initialize_LoadDataFile_103: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_103/node-meta.json + hash: md5 + md5: d297f0c211474c9fe80ebc0c9941a751 + size: 64 + grace_113_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_113_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_103/node-meta.json + hash: md5 + md5: d297f0c211474c9fe80ebc0c9941a751 + size: 64 + params: + params.yaml: + grace_113_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/113/StructureOptimization/frames.traj + hash: md5 + md5: ae7d8c97080424105089879f9792c2fd + size: 287269 + - path: nodes/grace/113/StructureOptimization/node-meta.json + hash: md5 + md5: ec9327bacaf58113c86c52e6be2152a4 + size: 64 + - path: nodes/grace/113/StructureOptimization/plots.csv + hash: md5 + md5: 024ebb8bd20f576f3358baf380c7dd2f + size: 2678 + initialize_LoadDataFile_92: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_92 + deps: + - path: dataset/Ru_Ni_dft_114.xyz + hash: md5 + md5: a3dca496582d0593771c3791c9f0c157 + size: 8722 + params: + params.yaml: + initialize_LoadDataFile_92: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_92/node-meta.json + hash: md5 + md5: f1869d908fbf09b89d17339ff142235d + size: 64 + grace_114_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_114_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_92/node-meta.json + hash: md5 + md5: f1869d908fbf09b89d17339ff142235d + size: 64 + params: + params.yaml: + grace_114_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/114/StructureOptimization/frames.traj + hash: md5 + md5: fb2ea4a239680f4c9a7a8d89cd7054cc + size: 899789 + - path: nodes/grace/114/StructureOptimization/node-meta.json + hash: md5 + md5: 59c0ee7ad84e474537934542fab2ee94 + size: 64 + - path: nodes/grace/114/StructureOptimization/plots.csv + hash: md5 + md5: 67fc7fbf33d2fc132270da77d9630d46 + size: 8594 + initialize_LoadDataFile_106: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_106 + deps: + - path: dataset/Ru_Ni_dft_115.xyz + hash: md5 + md5: e862d761eafed444ded278e4448a8a1d + size: 8495 + params: + params.yaml: + initialize_LoadDataFile_106: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_106/node-meta.json + hash: md5 + md5: f7814f0eb8bcec493607e1ad1eb7c9ed + size: 64 + grace_115_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_115_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_106/node-meta.json + hash: md5 + md5: f7814f0eb8bcec493607e1ad1eb7c9ed + size: 64 + params: + params.yaml: + grace_115_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/115/StructureOptimization/frames.traj + hash: md5 + md5: fc0eaa6fde59deb61c9571f2b251d979 + size: 324957 + - path: nodes/grace/115/StructureOptimization/node-meta.json + hash: md5 + md5: 597e6d5697d79d570da3947ccd0d4c56 + size: 64 + - path: nodes/grace/115/StructureOptimization/plots.csv + hash: md5 + md5: 3e7126f3d90de27a4d22d0e7c46cd6b3 + size: 3025 + initialize_LoadDataFile_129: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_129 + deps: + - path: dataset/Ru_Ni_dft_116.xyz + hash: md5 + md5: db7280f34213ee5a553527af5143114f + size: 8706 + params: + params.yaml: + initialize_LoadDataFile_129: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_129/node-meta.json + hash: md5 + md5: 641ae7e567e1f38b93f67a1fd5bdd09d + size: 64 + grace_116_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_116_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_129/node-meta.json + hash: md5 + md5: 641ae7e567e1f38b93f67a1fd5bdd09d + size: 64 + params: + params.yaml: + grace_116_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/116/StructureOptimization/frames.traj + hash: md5 + md5: 01aa387fd595d032b3e9826344272196 + size: 349538 + - path: nodes/grace/116/StructureOptimization/node-meta.json + hash: md5 + md5: 4c36a64e4b1973104ef473c09ac6a258 + size: 64 + - path: nodes/grace/116/StructureOptimization/plots.csv + hash: md5 + md5: 391a7582fd62b527ac5b3fd9b28c640c + size: 3205 + initialize_LoadDataFile_205: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_205 + deps: + - path: dataset/Ru_Ni_dft_117.xyz + hash: md5 + md5: cd08d11d2808ee8170fe037d57b707b6 + size: 8600 + params: + params.yaml: + initialize_LoadDataFile_205: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_205/node-meta.json + hash: md5 + md5: 39571e6f2c99555eebbf90e055a7296a + size: 64 + grace_117_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_117_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_205/node-meta.json + hash: md5 + md5: 39571e6f2c99555eebbf90e055a7296a + size: 64 + params: + params.yaml: + grace_117_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/117/StructureOptimization/frames.traj + hash: md5 + md5: 99be34052f550db9aeb7a1c955c35e37 + size: 345891 + - path: nodes/grace/117/StructureOptimization/node-meta.json + hash: md5 + md5: 63cacbac76aff879794e365c569dd36f + size: 64 + - path: nodes/grace/117/StructureOptimization/plots.csv + hash: md5 + md5: d511cb9e7f3721253ae1b701aef42282 + size: 3198 + initialize_LoadDataFile_113: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_113 + deps: + - path: dataset/Ru_Ni_dft_118.xyz + hash: md5 + md5: 5b7d166eb8e96c91cc42b4e618029468 + size: 8507 + params: + params.yaml: + initialize_LoadDataFile_113: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_113/node-meta.json + hash: md5 + md5: bad3e3c9beb540649a13c7d37e87225d + size: 64 + grace_118_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_118_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_113/node-meta.json + hash: md5 + md5: bad3e3c9beb540649a13c7d37e87225d + size: 64 + params: + params.yaml: + grace_118_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/118/StructureOptimization/frames.traj + hash: md5 + md5: 68b1a1e4e236f430333071628973a60d + size: 273557 + - path: nodes/grace/118/StructureOptimization/node-meta.json + hash: md5 + md5: 775ff73e6f9a789c1c4e022c1e46b46a + size: 64 + - path: nodes/grace/118/StructureOptimization/plots.csv + hash: md5 + md5: 00e50a85630172d00ff3c103b00eb373 + size: 2516 + initialize_LoadDataFile_135: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_135 + deps: + - path: dataset/Ru_Ni_dft_119.xyz + hash: md5 + md5: 329597ea75ee9c1ca98eef2e5e208118 + size: 8512 + params: + params.yaml: + initialize_LoadDataFile_135: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_135/node-meta.json + hash: md5 + md5: 9246ae1973fd9d9ce36d74cfffa22180 + size: 64 + grace_119_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_119_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_135/node-meta.json + hash: md5 + md5: 9246ae1973fd9d9ce36d74cfffa22180 + size: 64 + params: + params.yaml: + grace_119_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/119/StructureOptimization/frames.traj + hash: md5 + md5: 2f409b7ec910f5ae452a7266ba22c1d0 + size: 277848 + - path: nodes/grace/119/StructureOptimization/node-meta.json + hash: md5 + md5: 8f203f68cfb66ad1c3922bdff17d502b + size: 64 + - path: nodes/grace/119/StructureOptimization/plots.csv + hash: md5 + md5: a08270206864e3984bb6f69af7ccef03 + size: 2571 + initialize_LoadDataFile_10: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_10 + deps: + - path: dataset/Ru_Ni_dft_11.xyz + hash: md5 + md5: c0c99d8b5385fc8854078c6a8054e245 + size: 4623 + params: + params.yaml: + initialize_LoadDataFile_10: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_10/node-meta.json + hash: md5 + md5: c3970f4d9590cfbf83dfec606a1cc6d0 + size: 64 + grace_11_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_11_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_10/node-meta.json + hash: md5 + md5: c3970f4d9590cfbf83dfec606a1cc6d0 + size: 64 + params: + params.yaml: + grace_11_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/11/StructureOptimization/frames.traj + hash: md5 + md5: da90e7cfd2efb3da6e0727c89ecb6137 + size: 154393 + - path: nodes/grace/11/StructureOptimization/node-meta.json + hash: md5 + md5: 8b813a4524830122041a189a6dc785eb + size: 64 + - path: nodes/grace/11/StructureOptimization/plots.csv + hash: md5 + md5: 891027e8e2cca0c02bdd5ea272bdbfab + size: 2362 + initialize_LoadDataFile_118: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_118 + deps: + - path: dataset/Ru_Ni_dft_120.xyz + hash: md5 + md5: 55729035adf666b384602d9c792f64bd + size: 8393 + params: + params.yaml: + initialize_LoadDataFile_118: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_118/node-meta.json + hash: md5 + md5: a7b5916c0464601f360350b47d87215d + size: 64 + grace_120_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_120_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_118/node-meta.json + hash: md5 + md5: a7b5916c0464601f360350b47d87215d + size: 64 + params: + params.yaml: + grace_120_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/120/StructureOptimization/frames.traj + hash: md5 + md5: fb1b774fbc8d6a6649302c11b30c63a8 + size: 266062 + - path: nodes/grace/120/StructureOptimization/node-meta.json + hash: md5 + md5: ef46a9c9e160d5559b6bbae343fbe91a + size: 64 + - path: nodes/grace/120/StructureOptimization/plots.csv + hash: md5 + md5: 3efc1436a3740fd7c0b76a54799d430f + size: 2469 + initialize_LoadDataFile_127: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_127 + deps: + - path: dataset/Ru_Ni_dft_121.xyz + hash: md5 + md5: ccad094bb45bb6467cb1470d8398c594 + size: 8604 + params: + params.yaml: + initialize_LoadDataFile_127: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_127/node-meta.json + hash: md5 + md5: e94c85771d829530d5a072e8de7de42d + size: 64 + grace_121_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_121_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_127/node-meta.json + hash: md5 + md5: e94c85771d829530d5a072e8de7de42d + size: 64 + params: + params.yaml: + grace_121_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/121/StructureOptimization/frames.traj + hash: md5 + md5: bcd9398171c64ea1e92fa80f5a6c7e99 + size: 389475 + - path: nodes/grace/121/StructureOptimization/node-meta.json + hash: md5 + md5: 327659350510a93300c5e79a2179e590 + size: 64 + - path: nodes/grace/121/StructureOptimization/plots.csv + hash: md5 + md5: e454a3a1c60d9cac89f014c7ae30155c + size: 3628 + initialize_LoadDataFile_120: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_120 + deps: + - path: dataset/Ru_Ni_dft_122.xyz + hash: md5 + md5: 27340ec402109ca49fa989de99609953 + size: 8186 + params: + params.yaml: + initialize_LoadDataFile_120: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_120/node-meta.json + hash: md5 + md5: 80c9b2e061dd8db3a5a31558efacb197 + size: 64 + grace_122_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_122_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_120/node-meta.json + hash: md5 + md5: 80c9b2e061dd8db3a5a31558efacb197 + size: 64 + params: + params.yaml: + grace_122_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/122/StructureOptimization/frames.traj + hash: md5 + md5: fce6e3260078a393a4883d4420232d2d + size: 268768 + - path: nodes/grace/122/StructureOptimization/node-meta.json + hash: md5 + md5: f7e1238b4cf24724ff48fe107a88b689 + size: 64 + - path: nodes/grace/122/StructureOptimization/plots.csv + hash: md5 + md5: 4c6444f3c8ae5d6e03fe3b82027943bb + size: 2571 + initialize_LoadDataFile_109: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_109 + deps: + - path: dataset/Ru_Ni_dft_123.xyz + hash: md5 + md5: 64c2dda9d5db2682e707a08263ae6314 + size: 8290 + params: + params.yaml: + initialize_LoadDataFile_109: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_109/node-meta.json + hash: md5 + md5: 982ccbd5502d5e0464f3b43c736229f3 + size: 64 + grace_123_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_123_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_109/node-meta.json + hash: md5 + md5: 982ccbd5502d5e0464f3b43c736229f3 + size: 64 + params: + params.yaml: + grace_123_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/123/StructureOptimization/frames.traj + hash: md5 + md5: c2111b2336677bd03e30aa6f3fa4acc4 + size: 238068 + - path: nodes/grace/123/StructureOptimization/node-meta.json + hash: md5 + md5: 1580bf8862ec72e51401853169290bc5 + size: 64 + - path: nodes/grace/123/StructureOptimization/plots.csv + hash: md5 + md5: 9797d43b46317fd7eff8d2fe5a2b50dc + size: 2220 + initialize_LoadDataFile_134: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_134 + deps: + - path: dataset/Ru_Ni_dft_124.xyz + hash: md5 + md5: e18d98091bf96b7cd11ec66b19f4ef09 + size: 8513 + params: + params.yaml: + initialize_LoadDataFile_134: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_134/node-meta.json + hash: md5 + md5: d5088303cd048aefbe88eab5d05ef9a4 + size: 64 + grace_124_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_124_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_134/node-meta.json + hash: md5 + md5: d5088303cd048aefbe88eab5d05ef9a4 + size: 64 + params: + params.yaml: + grace_124_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/124/StructureOptimization/frames.traj + hash: md5 + md5: 20c85909fef1c3c2a244805a3ef99bba + size: 880445 + - path: nodes/grace/124/StructureOptimization/node-meta.json + hash: md5 + md5: 1bbdd39fa179188f38e5604ce6cc46fe + size: 64 + - path: nodes/grace/124/StructureOptimization/plots.csv + hash: md5 + md5: d7a85b2f997c7b580f25627bdb290824 + size: 8552 + initialize_LoadDataFile_98: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_98 + deps: + - path: dataset/Ru_Ni_dft_125.xyz + hash: md5 + md5: da6c3e1fcacdcab8b70071e11b11d61b + size: 8600 + params: + params.yaml: + initialize_LoadDataFile_98: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_98/node-meta.json + hash: md5 + md5: c9f8a9673610fdf99747b1b84c7f9ea9 + size: 64 + grace_125_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_125_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_98/node-meta.json + hash: md5 + md5: c9f8a9673610fdf99747b1b84c7f9ea9 + size: 64 + params: + params.yaml: + grace_125_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/125/StructureOptimization/frames.traj + hash: md5 + md5: 9b6e8770e5ac06ce3f149ba45ce6397f + size: 297845 + - path: nodes/grace/125/StructureOptimization/node-meta.json + hash: md5 + md5: 363472b2bed1c259791bda2485f0f73a + size: 64 + - path: nodes/grace/125/StructureOptimization/plots.csv + hash: md5 + md5: ecdf3015c7f8033b44cdd7ee4b10a3dd + size: 2740 + initialize_LoadDataFile_174: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_174 + deps: + - path: dataset/Ru_Ni_dft_126.xyz + hash: md5 + md5: 0010b960526ef8aa2b65109a8befd7c5 + size: 8403 + params: + params.yaml: + initialize_LoadDataFile_174: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_174/node-meta.json + hash: md5 + md5: 7740ae12b0ba37c68fcc28e3a9f9f837 + size: 64 + grace_126_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_126_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_174/node-meta.json + hash: md5 + md5: 7740ae12b0ba37c68fcc28e3a9f9f837 + size: 64 + params: + params.yaml: + grace_126_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/126/StructureOptimization/frames.traj + hash: md5 + md5: 0e97c85933c86bc0f5f0b7a56106c18f + size: 870829 + - path: nodes/grace/126/StructureOptimization/node-meta.json + hash: md5 + md5: de322bee851fb2d2dec90febb971af70 + size: 64 + - path: nodes/grace/126/StructureOptimization/plots.csv + hash: md5 + md5: a4021d65f20bbd1ab737bb045b549222 + size: 8520 + initialize_LoadDataFile_116: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_116 + deps: + - path: dataset/Ru_Ni_dft_127.xyz + hash: md5 + md5: 4bb9f95ac30d972aab544d9270dfc589 + size: 8396 + params: + params.yaml: + initialize_LoadDataFile_116: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_116/node-meta.json + hash: md5 + md5: 01a1ddd13fbb489f0a953856c46e0579 + size: 64 + grace_127_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_127_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_116/node-meta.json + hash: md5 + md5: 01a1ddd13fbb489f0a953856c46e0579 + size: 64 + params: + params.yaml: + grace_127_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/127/StructureOptimization/frames.traj + hash: md5 + md5: 29602007f4cc54a9fbbf565ba705db21 + size: 287579 + - path: nodes/grace/127/StructureOptimization/node-meta.json + hash: md5 + md5: e6c095fc87129a48cb971021b03def42 + size: 64 + - path: nodes/grace/127/StructureOptimization/plots.csv + hash: md5 + md5: f59ef46acce09b1071745fe4cb71c03e + size: 2697 + initialize_LoadDataFile_105: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_105 + deps: + - path: dataset/Ru_Ni_dft_128.xyz + hash: md5 + md5: dbbab0bc9ae18741a7e9913bc983dbd2 + size: 8721 + params: + params.yaml: + initialize_LoadDataFile_105: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_105/node-meta.json + hash: md5 + md5: 217bedd7d2d7bdd31518cc27781b6ca2 + size: 64 + grace_128_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_128_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_105/node-meta.json + hash: md5 + md5: 217bedd7d2d7bdd31518cc27781b6ca2 + size: 64 + params: + params.yaml: + grace_128_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/128/StructureOptimization/frames.traj + hash: md5 + md5: cabc6eccc2aac45794e87c093a5749b2 + size: 899935 + - path: nodes/grace/128/StructureOptimization/node-meta.json + hash: md5 + md5: e1e6a096a42406b3a5870fdb8fa2826e + size: 64 + - path: nodes/grace/128/StructureOptimization/plots.csv + hash: md5 + md5: 17a8a85f926b484039deb64bdc4c1988 + size: 8532 + initialize_LoadDataFile_128: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_128 + deps: + - path: dataset/Ru_Ni_dft_129.xyz + hash: md5 + md5: 4774eff7bb3941b45950ed1e9daaf2f5 + size: 8501 + params: + params.yaml: + initialize_LoadDataFile_128: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_128/node-meta.json + hash: md5 + md5: f94cb1e9a5e53b7c6fd8f4270b89fc56 + size: 64 + grace_129_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_129_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_128/node-meta.json + hash: md5 + md5: f94cb1e9a5e53b7c6fd8f4270b89fc56 + size: 64 + params: + params.yaml: + grace_129_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/129/StructureOptimization/frames.traj + hash: md5 + md5: d18c303daa40695abcb1628ee89bcff5 + size: 204565 + - path: nodes/grace/129/StructureOptimization/node-meta.json + hash: md5 + md5: c44fc422362fffeaaf3430c7788aa674 + size: 64 + - path: nodes/grace/129/StructureOptimization/plots.csv + hash: md5 + md5: 06b1ea18fb8b556dcb587d2df4873d4e + size: 1845 + initialize_LoadDataFile_11: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_11 + deps: + - path: dataset/Ru_Ni_dft_12.xyz + hash: md5 + md5: 11c57b8098e847b24eabe71f50ffd620 + size: 4621 + params: + params.yaml: + initialize_LoadDataFile_11: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_11/node-meta.json + hash: md5 + md5: e6ec55aa0ed7c10689a7053979dbda38 + size: 64 + grace_12_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_12_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_11/node-meta.json + hash: md5 + md5: e6ec55aa0ed7c10689a7053979dbda38 + size: 64 + params: + params.yaml: + grace_12_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/12/StructureOptimization/frames.traj + hash: md5 + md5: 4d5253c5255d9ff4b87b9c9cd3c711dd + size: 104756 + - path: nodes/grace/12/StructureOptimization/node-meta.json + hash: md5 + md5: 76ce0799d3335891c0c1be981b5b3472 + size: 64 + - path: nodes/grace/12/StructureOptimization/plots.csv + hash: md5 + md5: 57eec25dd470a191d0410d708186e1eb + size: 1768 + initialize_LoadDataFile_110: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_110 + deps: + - path: dataset/Ru_Ni_dft_130.xyz + hash: md5 + md5: e8f7496ed1a16f06b78563f409d0f0ac + size: 8505 + params: + params.yaml: + initialize_LoadDataFile_110: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_110/node-meta.json + hash: md5 + md5: 98c46479a43ab6cf6a8a00c569d2ae63 + size: 64 + grace_130_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_130_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_110/node-meta.json + hash: md5 + md5: 98c46479a43ab6cf6a8a00c569d2ae63 + size: 64 + params: + params.yaml: + grace_130_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/130/StructureOptimization/frames.traj + hash: md5 + md5: 2004ba39f8908d8d81b790278c025249 + size: 273591 + - path: nodes/grace/130/StructureOptimization/node-meta.json + hash: md5 + md5: 4af98f91517458d4e8c5d7c49bcbe9f3 + size: 64 + - path: nodes/grace/130/StructureOptimization/plots.csv + hash: md5 + md5: e9bf9a736ba54ddc321c653848553a10 + size: 2524 + initialize_LoadDataFile_97: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_97 + deps: + - path: dataset/Ru_Ni_dft_131.xyz + hash: md5 + md5: 95a967292a35d99bfc79bebddb0f73dd + size: 8303 + params: + params.yaml: + initialize_LoadDataFile_97: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_97/node-meta.json + hash: md5 + md5: 9a18828d0eb38a8a93bf458423029a73 + size: 64 + grace_131_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_131_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_97/node-meta.json + hash: md5 + md5: 9a18828d0eb38a8a93bf458423029a73 + size: 64 + params: + params.yaml: + grace_131_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/131/StructureOptimization/frames.traj + hash: md5 + md5: f49d71764b31f73224bb23d0e189d3ab + size: 490814 + - path: nodes/grace/131/StructureOptimization/node-meta.json + hash: md5 + md5: f90f22a63e274958af30999433f847d6 + size: 64 + - path: nodes/grace/131/StructureOptimization/plots.csv + hash: md5 + md5: dc305508079c69ecaf5553dd8fcd39da + size: 4777 + initialize_LoadDataFile_137: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_137 + deps: + - path: dataset/Ru_Ni_dft_132.xyz + hash: md5 + md5: 5c4b68c9936edeeda2334895905da418 + size: 8303 + params: + params.yaml: + initialize_LoadDataFile_137: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_137/node-meta.json + hash: md5 + md5: ecdacce2b862014c2a058a65b7d5995f + size: 64 + grace_132_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_132_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_137/node-meta.json + hash: md5 + md5: ecdacce2b862014c2a058a65b7d5995f + size: 64 + params: + params.yaml: + grace_132_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/132/StructureOptimization/frames.traj + hash: md5 + md5: 7cada94be5999b79e9b1e5c974eec17e + size: 457133 + - path: nodes/grace/132/StructureOptimization/node-meta.json + hash: md5 + md5: 90f2b38d101f646c442116643cc91289 + size: 64 + - path: nodes/grace/132/StructureOptimization/plots.csv + hash: md5 + md5: 9a508784723aab3dea602506d2c99a15 + size: 4432 + initialize_LoadDataFile_150: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_150 + deps: + - path: dataset/Ru_Ni_dft_133.xyz + hash: md5 + md5: 6bf715350e23a46de74b5e0f15315d6b + size: 8498 + params: + params.yaml: + initialize_LoadDataFile_150: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_150/node-meta.json + hash: md5 + md5: 634cbb2a10fb9466927cede18139ffc0 + size: 64 + grace_133_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_133_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_150/node-meta.json + hash: md5 + md5: 634cbb2a10fb9466927cede18139ffc0 + size: 64 + params: + params.yaml: + grace_133_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/133/StructureOptimization/frames.traj + hash: md5 + md5: 2239468eaaac62d59bff4810572ebccb + size: 269058 + - path: nodes/grace/133/StructureOptimization/node-meta.json + hash: md5 + md5: f1b2045968b7138eb1b02dcfa32e415d + size: 64 + - path: nodes/grace/133/StructureOptimization/plots.csv + hash: md5 + md5: 6bcc38250dc993051d6d48315e3838c0 + size: 2475 + initialize_LoadDataFile_123: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_123 + deps: + - path: dataset/Ru_Ni_dft_134.xyz + hash: md5 + md5: f30b221a4501cf476d396eea4bc77bf3 + size: 8493 + params: + params.yaml: + initialize_LoadDataFile_123: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_123/node-meta.json + hash: md5 + md5: 9a31f9d80f3233743c3786fb158ed841 + size: 64 + grace_134_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_134_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_123/node-meta.json + hash: md5 + md5: 9a31f9d80f3233743c3786fb158ed841 + size: 64 + params: + params.yaml: + grace_134_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/134/StructureOptimization/frames.traj + hash: md5 + md5: 657d56988c5e4c5a318e74d1d6349e55 + size: 286188 + - path: nodes/grace/134/StructureOptimization/node-meta.json + hash: md5 + md5: 911f84eaa48b280554af4929de0c2530 + size: 64 + - path: nodes/grace/134/StructureOptimization/plots.csv + hash: md5 + md5: af73935added23bb21de6782bf052bbe + size: 2640 + initialize_LoadDataFile_122: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_122 + deps: + - path: dataset/Ru_Ni_dft_135.xyz + hash: md5 + md5: ad3e804945f59212ed6692ae64b6e1c6 + size: 8393 + params: + params.yaml: + initialize_LoadDataFile_122: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_122/node-meta.json + hash: md5 + md5: 2137589af8efddedbb4d9980f722de18 + size: 64 + grace_135_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_135_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_122/node-meta.json + hash: md5 + md5: 2137589af8efddedbb4d9980f722de18 + size: 64 + params: + params.yaml: + grace_135_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/135/StructureOptimization/frames.traj + hash: md5 + md5: 4825a6989a18a195d65e6fb3f08058ef + size: 870024 + - path: nodes/grace/135/StructureOptimization/node-meta.json + hash: md5 + md5: ee582ededdeda107d7d04e01bf4f60d5 + size: 64 + - path: nodes/grace/135/StructureOptimization/plots.csv + hash: md5 + md5: de2e508b9f9cba8ea9249940cd90b0b6 + size: 8555 + initialize_LoadDataFile_121: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_121 + deps: + - path: dataset/Ru_Ni_dft_136.xyz + hash: md5 + md5: 54ae4f7c4893a4bc7f4aa0db9018e34b + size: 8606 + params: + params.yaml: + initialize_LoadDataFile_121: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_121/node-meta.json + hash: md5 + md5: 1970e150b4af1b8968eb3bdaccba86ac + size: 64 + grace_136_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_136_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_121/node-meta.json + hash: md5 + md5: 1970e150b4af1b8968eb3bdaccba86ac + size: 64 + params: + params.yaml: + grace_136_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/136/StructureOptimization/frames.traj + hash: md5 + md5: 220aeb5efe5ab7778a66a63ea44a2ba7 + size: 358873 + - path: nodes/grace/136/StructureOptimization/node-meta.json + hash: md5 + md5: 9c9fb3cdfb8accac7ddc45475a97dc35 + size: 64 + - path: nodes/grace/136/StructureOptimization/plots.csv + hash: md5 + md5: 859912bcb07c23c6fffdb237ac2fcd56 + size: 3322 + initialize_LoadDataFile_115: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_115 + deps: + - path: dataset/Ru_Ni_dft_137.xyz + hash: md5 + md5: 2649d8416dd418f68f8292cce8e65cc9 + size: 8396 + params: + params.yaml: + initialize_LoadDataFile_115: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_115/node-meta.json + hash: md5 + md5: b2d1fbfdafd79a5683c6d0103ce6cd4f + size: 64 + grace_137_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_137_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_115/node-meta.json + hash: md5 + md5: b2d1fbfdafd79a5683c6d0103ce6cd4f + size: 64 + params: + params.yaml: + grace_137_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/137/StructureOptimization/frames.traj + hash: md5 + md5: c4725e18d701bd376b7eca7a86713f69 + size: 249209 + - path: nodes/grace/137/StructureOptimization/node-meta.json + hash: md5 + md5: e2229933cf4d4615ae7c5f98af00877a + size: 64 + - path: nodes/grace/137/StructureOptimization/plots.csv + hash: md5 + md5: cbec1e4e5134447dc84ee1cd65d4de77 + size: 2301 + initialize_LoadDataFile_114: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_114 + deps: + - path: dataset/Ru_Ni_dft_138.xyz + hash: md5 + md5: 23bea7211644e5aded6182f984ebd554 + size: 8186 + params: + params.yaml: + initialize_LoadDataFile_114: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_114/node-meta.json + hash: md5 + md5: c7295d2f3acae004bacc4177bc8d7f3b + size: 64 + grace_138_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_138_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_114/node-meta.json + hash: md5 + md5: c7295d2f3acae004bacc4177bc8d7f3b + size: 64 + params: + params.yaml: + grace_138_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/138/StructureOptimization/frames.traj + hash: md5 + md5: 524817c3c91feee692d6d847135356d5 + size: 193992 + - path: nodes/grace/138/StructureOptimization/node-meta.json + hash: md5 + md5: 4ca2326c27f9af07b56e04694de99510 + size: 64 + - path: nodes/grace/138/StructureOptimization/plots.csv + hash: md5 + md5: 8c1822b9fea546bf927b595de00aa059 + size: 1808 + initialize_LoadDataFile_156: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_156 + deps: + - path: dataset/Ru_Ni_dft_139.xyz + hash: md5 + md5: 935611160a936116d998391f70532e91 + size: 8288 + params: + params.yaml: + initialize_LoadDataFile_156: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_156/node-meta.json + hash: md5 + md5: 053955bef5f9dd8c130b873f65820c92 + size: 64 + grace_139_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_139_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_156/node-meta.json + hash: md5 + md5: 053955bef5f9dd8c130b873f65820c92 + size: 64 + params: + params.yaml: + grace_139_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/139/StructureOptimization/frames.traj + hash: md5 + md5: 1738eb560d723c9febe0c12572f75f15 + size: 280087 + - path: nodes/grace/139/StructureOptimization/node-meta.json + hash: md5 + md5: 5e46f8326a6e8abef70961e59018fcc0 + size: 64 + - path: nodes/grace/139/StructureOptimization/plots.csv + hash: md5 + md5: 3d30d6cdad8eaf87e6c7eabc62e84186 + size: 2646 + initialize_LoadDataFile_13: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_13 + deps: + - path: dataset/Ru_Ni_dft_13.xyz + hash: md5 + md5: eb023f7b990e9cef408a71d74b738089 + size: 4723 + params: + params.yaml: + initialize_LoadDataFile_13: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_13/node-meta.json + hash: md5 + md5: b8f4c3e55e3b0e3120edc5e5ce29bb51 + size: 64 + grace_13_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_13_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_13/node-meta.json + hash: md5 + md5: b8f4c3e55e3b0e3120edc5e5ce29bb51 + size: 64 + params: + params.yaml: + grace_13_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/13/StructureOptimization/frames.traj + hash: md5 + md5: 2f77f9fcc8bfdb34ed17883124bf8555 + size: 136353 + - path: nodes/grace/13/StructureOptimization/node-meta.json + hash: md5 + md5: 7024e080c83a47c22065965a2bf950f1 + size: 64 + - path: nodes/grace/13/StructureOptimization/plots.csv + hash: md5 + md5: 40f4c9cfe440ae3cb3c039e5fb806805 + size: 2025 + initialize_LoadDataFile_111: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_111 + deps: + - path: dataset/Ru_Ni_dft_140.xyz + hash: md5 + md5: fb8519979091939410f40b82606f2ec8 + size: 8513 + params: + params.yaml: + initialize_LoadDataFile_111: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_111/node-meta.json + hash: md5 + md5: 3f20b24ba7123b5d4e06ba61e1d7fe07 + size: 64 + grace_140_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_140_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_111/node-meta.json + hash: md5 + md5: 3f20b24ba7123b5d4e06ba61e1d7fe07 + size: 64 + params: + params.yaml: + grace_140_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/140/StructureOptimization/frames.traj + hash: md5 + md5: c08ec30eea0255eddf5d414b22e3f9ef + size: 269262 + - path: nodes/grace/140/StructureOptimization/node-meta.json + hash: md5 + md5: 857d74fe2ca8bb696e417dbc1b422a63 + size: 64 + - path: nodes/grace/140/StructureOptimization/plots.csv + hash: md5 + md5: 9b7c322b0bc71657875919fb451c632c + size: 2467 + initialize_LoadDataFile_143: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_143 + deps: + - path: dataset/Ru_Ni_dft_141.xyz + hash: md5 + md5: b7b5e5d6d4bd9c9d93753892431396d0 + size: 8605 + params: + params.yaml: + initialize_LoadDataFile_143: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_143/node-meta.json + hash: md5 + md5: 3752b23a821eb63e4367a8db931bf6e2 + size: 64 + grace_141_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_141_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_143/node-meta.json + hash: md5 + md5: 3752b23a821eb63e4367a8db931bf6e2 + size: 64 + params: + params.yaml: + grace_141_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/141/StructureOptimization/frames.traj + hash: md5 + md5: c74e690dce66135ddb424cdd8914aae1 + size: 245939 + - path: nodes/grace/141/StructureOptimization/node-meta.json + hash: md5 + md5: 5c704a88b6036dd59d6edca004c4b5da + size: 64 + - path: nodes/grace/141/StructureOptimization/plots.csv + hash: md5 + md5: 20fdb8f299121f12f077b0534310dd62 + size: 2223 + initialize_LoadDataFile_172: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_172 + deps: + - path: dataset/Ru_Ni_dft_142.xyz + hash: md5 + md5: 5cbc3eca833c7c74fa7e0ef665baf877 + size: 8398 + params: + params.yaml: + initialize_LoadDataFile_172: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_172/node-meta.json + hash: md5 + md5: bff78b753d6614dfd87d8b02aa8c97d5 + size: 64 + grace_142_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_142_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_172/node-meta.json + hash: md5 + md5: bff78b753d6614dfd87d8b02aa8c97d5 + size: 64 + params: + params.yaml: + grace_142_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/142/StructureOptimization/frames.traj + hash: md5 + md5: 4cdfa8c4b47231aebc7710525a49a3f5 + size: 283338 + - path: nodes/grace/142/StructureOptimization/node-meta.json + hash: md5 + md5: 4053e62f111a7ef8212b81fe1e321e4e + size: 64 + - path: nodes/grace/142/StructureOptimization/plots.csv + hash: md5 + md5: 2e225a09537f7d493e5ab0630e575c12 + size: 2646 + initialize_LoadDataFile_136: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_136 + deps: + - path: dataset/Ru_Ni_dft_143.xyz + hash: md5 + md5: 66252f9f8ec6fa70a0d0a609d42b5167 + size: 8498 + params: + params.yaml: + initialize_LoadDataFile_136: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_136/node-meta.json + hash: md5 + md5: 69248612ad13826e945f20e8cf1393f5 + size: 64 + grace_143_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_143_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_136/node-meta.json + hash: md5 + md5: 69248612ad13826e945f20e8cf1393f5 + size: 64 + params: + params.yaml: + grace_143_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/143/StructureOptimization/frames.traj + hash: md5 + md5: c1f9f8c3aeb010b4577566e199e60ed5 + size: 639067 + - path: nodes/grace/143/StructureOptimization/node-meta.json + hash: md5 + md5: e05d6b6aaac96fed73ca0ca25ee6b595 + size: 64 + - path: nodes/grace/143/StructureOptimization/plots.csv + hash: md5 + md5: 33cb1577959e152d0774438cd68ea23d + size: 6196 + initialize_LoadDataFile_144: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_144 + deps: + - path: dataset/Ru_Ni_dft_144.xyz + hash: md5 + md5: 4b98c71ef166fba6e2c31a28394bb3c2 + size: 8393 + params: + params.yaml: + initialize_LoadDataFile_144: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_144/node-meta.json + hash: md5 + md5: 4b3c1edfdea13232fceb3fc50f8debcf + size: 64 + grace_144_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_144_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_144/node-meta.json + hash: md5 + md5: 4b3c1edfdea13232fceb3fc50f8debcf + size: 64 + params: + params.yaml: + grace_144_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/144/StructureOptimization/frames.traj + hash: md5 + md5: de7107c11bdc023ebb0c6ee6d39b8854 + size: 436327 + - path: nodes/grace/144/StructureOptimization/node-meta.json + hash: md5 + md5: e3ab2df3615a345d0b1f75f71eed4439 + size: 64 + - path: nodes/grace/144/StructureOptimization/plots.csv + hash: md5 + md5: 5b491a1569db69d281b5bf361b07e78c + size: 4185 + initialize_LoadDataFile_146: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_146 + deps: + - path: dataset/Ru_Ni_dft_145.xyz + hash: md5 + md5: c267c306d0a4249225dc6c89f7c04a2d + size: 8509 + params: + params.yaml: + initialize_LoadDataFile_146: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_146/node-meta.json + hash: md5 + md5: 5acd4f24a7b8460cd89bf947bd5953e3 + size: 64 + grace_145_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_145_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_146/node-meta.json + hash: md5 + md5: 5acd4f24a7b8460cd89bf947bd5953e3 + size: 64 + params: + params.yaml: + grace_145_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/145/StructureOptimization/frames.traj + hash: md5 + md5: 261dca34097365056c9053485134a01c + size: 510480 + - path: nodes/grace/145/StructureOptimization/node-meta.json + hash: md5 + md5: 57546a5b27a37da9bb04366ecb71f2df + size: 64 + - path: nodes/grace/145/StructureOptimization/plots.csv + hash: md5 + md5: aa4503894915a4b29a947f0a1d626b1c + size: 4868 + initialize_LoadDataFile_125: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_125 + deps: + - path: dataset/Ru_Ni_dft_146.xyz + hash: md5 + md5: 3effdd328f239b0eeeba6e1cb4611257 + size: 8287 + params: + params.yaml: + initialize_LoadDataFile_125: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_125/node-meta.json + hash: md5 + md5: 6b9f1305962b91ed8902e8cb21b198fc + size: 64 + grace_146_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_146_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_125/node-meta.json + hash: md5 + md5: 6b9f1305962b91ed8902e8cb21b198fc + size: 64 + params: + params.yaml: + grace_146_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/146/StructureOptimization/frames.traj + hash: md5 + md5: 88f4e69d9be6e7b3fac8228b051166ec + size: 305449 + - path: nodes/grace/146/StructureOptimization/node-meta.json + hash: md5 + md5: ce47cb2c38cb5fd69565384c7ddfa606 + size: 64 + - path: nodes/grace/146/StructureOptimization/plots.csv + hash: md5 + md5: 7a951a599fe2dfed9cd28a324118aed6 + size: 2913 + initialize_LoadDataFile_126: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_126 + deps: + - path: dataset/Ru_Ni_dft_147.xyz + hash: md5 + md5: 29c9598280c2527b1ee54f2af3ba0c5c + size: 8498 + params: + params.yaml: + initialize_LoadDataFile_126: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_126/node-meta.json + hash: md5 + md5: 85876f0ee3a0b69de651b9778a63de49 + size: 64 + grace_147_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_147_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_126/node-meta.json + hash: md5 + md5: 85876f0ee3a0b69de651b9778a63de49 + size: 64 + params: + params.yaml: + grace_147_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/147/StructureOptimization/frames.traj + hash: md5 + md5: ea8363bc95ecdad3afa9eaa952553856 + size: 372331 + - path: nodes/grace/147/StructureOptimization/node-meta.json + hash: md5 + md5: 8a689c56c169fee1c4d815e6124ae372 + size: 64 + - path: nodes/grace/147/StructureOptimization/plots.csv + hash: md5 + md5: 589aa30a2ca1c19af2b8714e6742719e + size: 3499 + initialize_LoadDataFile_124: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_124 + deps: + - path: dataset/Ru_Ni_dft_148.xyz + hash: md5 + md5: 742fc9fd0d4a7e1f21545a3884dc9619 + size: 8499 + params: + params.yaml: + initialize_LoadDataFile_124: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_124/node-meta.json + hash: md5 + md5: ed1b5548a48614828674a6a0ee483c87 + size: 64 + grace_148_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_148_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_124/node-meta.json + hash: md5 + md5: ed1b5548a48614828674a6a0ee483c87 + size: 64 + params: + params.yaml: + grace_148_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/148/StructureOptimization/frames.traj + hash: md5 + md5: 24a27029371c5678bb8d11cbaf61ae3e + size: 277586 + - path: nodes/grace/148/StructureOptimization/node-meta.json + hash: md5 + md5: 4c297af416e869e832e2dc8552588d97 + size: 64 + - path: nodes/grace/148/StructureOptimization/plots.csv + hash: md5 + md5: 2fe06b89277a44c9a54fd9976cf1f2b9 + size: 2562 + initialize_LoadDataFile_133: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_133 + deps: + - path: dataset/Ru_Ni_dft_149.xyz + hash: md5 + md5: 516d1fbfad066655d482b827ad1d4a59 + size: 8405 + params: + params.yaml: + initialize_LoadDataFile_133: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_133/node-meta.json + hash: md5 + md5: cfb6cbef06aab998bca0e99ca1f380ec + size: 64 + grace_149_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_149_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_133/node-meta.json + hash: md5 + md5: cfb6cbef06aab998bca0e99ca1f380ec + size: 64 + params: + params.yaml: + grace_149_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/149/StructureOptimization/frames.traj + hash: md5 + md5: 32b48049cbbb48e0e350f28044285b13 + size: 577271 + - path: nodes/grace/149/StructureOptimization/node-meta.json + hash: md5 + md5: 4f8d3bdb1b425fe622b8d1c21b7d4862 + size: 64 + - path: nodes/grace/149/StructureOptimization/plots.csv + hash: md5 + md5: 1a02fd6c3cb42916ce0e249448f6fb86 + size: 5600 + initialize_LoadDataFile_12: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_12 + deps: + - path: dataset/Ru_Ni_dft_14.xyz + hash: md5 + md5: aa893e3789b6c717da5b02d03559be56 + size: 4833 + params: + params.yaml: + initialize_LoadDataFile_12: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_12/node-meta.json + hash: md5 + md5: 6ce4385ca04fd0b6b3f86ec1442d8909 + size: 64 + grace_14_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_14_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_12/node-meta.json + hash: md5 + md5: 6ce4385ca04fd0b6b3f86ec1442d8909 + size: 64 + params: + params.yaml: + grace_14_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/14/StructureOptimization/frames.traj + hash: md5 + md5: eea403f52ccfe246a9a87f4627fb7a24 + size: 383427 + - path: nodes/grace/14/StructureOptimization/node-meta.json + hash: md5 + md5: 451782dce8d7702e3a17186c9c264fe7 + size: 64 + - path: nodes/grace/14/StructureOptimization/plots.csv + hash: md5 + md5: c76b89be92b4a6f3e2f56661eaf4a954 + size: 5995 + initialize_LoadDataFile_147: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_147 + deps: + - path: dataset/Ru_Ni_dft_150.xyz + hash: md5 + md5: c163442f89a8747db9b47309e8fa315b + size: 8391 + params: + params.yaml: + initialize_LoadDataFile_147: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_147/node-meta.json + hash: md5 + md5: ee1b774804be7afec952b2277aa4dccb + size: 64 + grace_150_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_150_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_147/node-meta.json + hash: md5 + md5: ee1b774804be7afec952b2277aa4dccb + size: 64 + params: + params.yaml: + grace_150_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/150/StructureOptimization/frames.traj + hash: md5 + md5: d61e4f9b969ec8e50f54e0bf215dbe79 + size: 538549 + - path: nodes/grace/150/StructureOptimization/node-meta.json + hash: md5 + md5: 98f2c7274efe423620c6f1bbcaa31a7c + size: 64 + - path: nodes/grace/150/StructureOptimization/plots.csv + hash: md5 + md5: f39026304d80a11c0cb0f1bf41ac10ae + size: 5205 + initialize_LoadDataFile_148: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_148 + deps: + - path: dataset/Ru_Ni_dft_151.xyz + hash: md5 + md5: 590c0735b8bd773e4287bda52fd98e5f + size: 8194 + params: + params.yaml: + initialize_LoadDataFile_148: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_148/node-meta.json + hash: md5 + md5: 5c532fe577a3a350774acf6606defe76 + size: 64 + grace_151_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_151_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_148/node-meta.json + hash: md5 + md5: 5c532fe577a3a350774acf6606defe76 + size: 64 + params: + params.yaml: + grace_151_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/151/StructureOptimization/frames.traj + hash: md5 + md5: 2c73c54c4c6c18a9db46a62e941c39e5 + size: 264919 + - path: nodes/grace/151/StructureOptimization/node-meta.json + hash: md5 + md5: bbdab036cdfd106ae367fee683faad34 + size: 64 + - path: nodes/grace/151/StructureOptimization/plots.csv + hash: md5 + md5: 46a6edf3215a7bd8a69eea66f09bd101 + size: 2522 + initialize_LoadDataFile_164: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_164 + deps: + - path: dataset/Ru_Ni_dft_152.xyz + hash: md5 + md5: bc77a38029a28334ecc5141007995ea8 + size: 8288 + params: + params.yaml: + initialize_LoadDataFile_164: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_164/node-meta.json + hash: md5 + md5: bf3e8726a957f79b4b0c55fd7cea29ba + size: 64 + grace_152_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_152_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_164/node-meta.json + hash: md5 + md5: bf3e8726a957f79b4b0c55fd7cea29ba + size: 64 + params: + params.yaml: + grace_152_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/152/StructureOptimization/frames.traj + hash: md5 + md5: 580d68c58fc880695e510bfae82e2b97 + size: 859888 + - path: nodes/grace/152/StructureOptimization/node-meta.json + hash: md5 + md5: 0ca043b096b4834b007f634171275812 + size: 64 + - path: nodes/grace/152/StructureOptimization/plots.csv + hash: md5 + md5: 7c9366425346ebfa78f72d2d92210d82 + size: 8563 + initialize_LoadDataFile_199: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_199 + deps: + - path: dataset/Ru_Ni_dft_153.xyz + hash: md5 + md5: 4adc840ccebc6d33c77cbfec220695a9 + size: 8494 + params: + params.yaml: + initialize_LoadDataFile_199: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_199/node-meta.json + hash: md5 + md5: 0cade6e8f51db311fd84264f8e6a083d + size: 64 + grace_153_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_153_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_199/node-meta.json + hash: md5 + md5: 0cade6e8f51db311fd84264f8e6a083d + size: 64 + params: + params.yaml: + grace_153_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/153/StructureOptimization/frames.traj + hash: md5 + md5: 58360ee0b3f9406393a25836ff4b94b3 + size: 708001 + - path: nodes/grace/153/StructureOptimization/node-meta.json + hash: md5 + md5: d1abe6d52cdfecc3a109e73f9035139e + size: 64 + - path: nodes/grace/153/StructureOptimization/plots.csv + hash: md5 + md5: 1329af4e11fdcfd991b2aa8ef23c144d + size: 6877 + initialize_LoadDataFile_142: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_142 + deps: + - path: dataset/Ru_Ni_dft_154.xyz + hash: md5 + md5: 564a2bdeb8028d4cd47a0df8dd6c2d0e + size: 8604 + params: + params.yaml: + initialize_LoadDataFile_142: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_142/node-meta.json + hash: md5 + md5: 3cdf82e5be45506fcf937d12c346054b + size: 64 + grace_154_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_154_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_142/node-meta.json + hash: md5 + md5: 3cdf82e5be45506fcf937d12c346054b + size: 64 + params: + params.yaml: + grace_154_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/154/StructureOptimization/frames.traj + hash: md5 + md5: ac8a68af1e6ea72a673a135cc6a6f03b + size: 611319 + - path: nodes/grace/154/StructureOptimization/node-meta.json + hash: md5 + md5: 74c0f507274e00d787778c99451493d3 + size: 64 + - path: nodes/grace/154/StructureOptimization/plots.csv + hash: md5 + md5: d2adc3ff01cc0af0449ff840c7601561 + size: 5823 + initialize_LoadDataFile_141: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_141 + deps: + - path: dataset/Ru_Ni_dft_155.xyz + hash: md5 + md5: d93b2c364605a6c18681148b08709988 + size: 8393 + params: + params.yaml: + initialize_LoadDataFile_141: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_141/node-meta.json + hash: md5 + md5: b8668c608fa3e0537812471b6023e076 + size: 64 + grace_155_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_155_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_141/node-meta.json + hash: md5 + md5: b8668c608fa3e0537812471b6023e076 + size: 64 + params: + params.yaml: + grace_155_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/155/StructureOptimization/frames.traj + hash: md5 + md5: b6621efeb74eee8114be49cf724cc8e0 + size: 270434 + - path: nodes/grace/155/StructureOptimization/node-meta.json + hash: md5 + md5: c24a55a51b313f138dec8ac6b7092622 + size: 64 + - path: nodes/grace/155/StructureOptimization/plots.csv + hash: md5 + md5: 442703d83ded6c3eb21e99fce8f28e6f + size: 2518 + initialize_LoadDataFile_195: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_195 + deps: + - path: dataset/Ru_Ni_dft_156.xyz + hash: md5 + md5: 5745240dcc0c940f7b504dd6ddc94209 + size: 8514 + params: + params.yaml: + initialize_LoadDataFile_195: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_195/node-meta.json + hash: md5 + md5: c13900f754e5545f455a7e51c600e651 + size: 64 + grace_156_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_156_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_195/node-meta.json + hash: md5 + md5: c13900f754e5545f455a7e51c600e651 + size: 64 + params: + params.yaml: + grace_156_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/156/StructureOptimization/frames.traj + hash: md5 + md5: 1be6954fe959abc461d77fb90788d4cb + size: 721215 + - path: nodes/grace/156/StructureOptimization/node-meta.json + hash: md5 + md5: 13472923d6f2f52037a3f6cf6fbe12ab + size: 64 + - path: nodes/grace/156/StructureOptimization/plots.csv + hash: md5 + md5: e8e12a93f640a0b13b04a77aa975d898 + size: 7003 + initialize_LoadDataFile_139: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_139 + deps: + - path: dataset/Ru_Ni_dft_157.xyz + hash: md5 + md5: ebdb6ca4129c80186f4374e27da2f71e + size: 8395 + params: + params.yaml: + initialize_LoadDataFile_139: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_139/node-meta.json + hash: md5 + md5: 37e72cb2b72ece37f46e1bedf21bd044 + size: 64 + grace_157_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_157_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_139/node-meta.json + hash: md5 + md5: 37e72cb2b72ece37f46e1bedf21bd044 + size: 64 + params: + params.yaml: + grace_157_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/157/StructureOptimization/frames.traj + hash: md5 + md5: 15c92821f261cd9ae12d46963d78fd2d + size: 870523 + - path: nodes/grace/157/StructureOptimization/node-meta.json + hash: md5 + md5: 003ae9f386c4bfd2460a1f343a10b4d7 + size: 64 + - path: nodes/grace/157/StructureOptimization/plots.csv + hash: md5 + md5: 938510f1c916d2486c0769ed0157b472 + size: 8540 + initialize_LoadDataFile_182: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_182 + deps: + - path: dataset/Ru_Ni_dft_158.xyz + hash: md5 + md5: 1eb4c07f5b4058e360f7d0287b4d1faf + size: 8393 + params: + params.yaml: + initialize_LoadDataFile_182: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_182/node-meta.json + hash: md5 + md5: b0c3fefebc2a587b76e2286ebecc6e5c + size: 64 + grace_158_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_158_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_182/node-meta.json + hash: md5 + md5: b0c3fefebc2a587b76e2286ebecc6e5c + size: 64 + params: + params.yaml: + grace_158_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/158/StructureOptimization/frames.traj + hash: md5 + md5: 6c3b20db7283e045a5d75729c213fd75 + size: 202330 + - path: nodes/grace/158/StructureOptimization/node-meta.json + hash: md5 + md5: 0fe9fbf8f2202b20292cad2bfba62d9c + size: 64 + - path: nodes/grace/158/StructureOptimization/plots.csv + hash: md5 + md5: cc578b8f45e3f64bd0e6bc90ad1e4e65 + size: 1849 + initialize_LoadDataFile_157: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_157 + deps: + - path: dataset/Ru_Ni_dft_159.xyz + hash: md5 + md5: 1e357ed34cf21af9d0e0819bf8246930 + size: 8291 + params: + params.yaml: + initialize_LoadDataFile_157: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_157/node-meta.json + hash: md5 + md5: 410ea2cb441108c82a12546e5d6d3457 + size: 64 + grace_159_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_159_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_157/node-meta.json + hash: md5 + md5: 410ea2cb441108c82a12546e5d6d3457 + size: 64 + params: + params.yaml: + grace_159_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/159/StructureOptimization/frames.traj + hash: md5 + md5: a2de99637d43199ba3b3a4427b763aee + size: 238188 + - path: nodes/grace/159/StructureOptimization/node-meta.json + hash: md5 + md5: c7f3e1cc5a4f720aac60f33777f34481 + size: 64 + - path: nodes/grace/159/StructureOptimization/plots.csv + hash: md5 + md5: fff820f94e74b776d33ffcca5135c014 + size: 2223 + initialize_LoadDataFile_14: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_14 + deps: + - path: dataset/Ru_Ni_dft_15.xyz + hash: md5 + md5: e9090377201b436e0710b8472c1219e1 + size: 4522 + params: + params.yaml: + initialize_LoadDataFile_14: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_14/node-meta.json + hash: md5 + md5: b21cfd303f8994875caa0533bd00e59f + size: 64 + grace_15_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_15_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_14/node-meta.json + hash: md5 + md5: b21cfd303f8994875caa0533bd00e59f + size: 64 + params: + params.yaml: + grace_15_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/15/StructureOptimization/frames.traj + hash: md5 + md5: c4b5e23599fd0d0232cd80aa7eea27d8 + size: 126926 + - path: nodes/grace/15/StructureOptimization/node-meta.json + hash: md5 + md5: 5f5847150679db601f6c651afb8fbc13 + size: 64 + - path: nodes/grace/15/StructureOptimization/plots.csv + hash: md5 + md5: 2156210b9a1292618358795b229b57ef + size: 1925 + initialize_LoadDataFile_132: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_132 + deps: + - path: dataset/Ru_Ni_dft_160.xyz + hash: md5 + md5: bfaff0ab9c6939ea460afc22169deca2 + size: 8511 + params: + params.yaml: + initialize_LoadDataFile_132: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_132/node-meta.json + hash: md5 + md5: e7de180f0b33b1446aaf29c1ef4c08de + size: 64 + grace_160_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_160_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_132/node-meta.json + hash: md5 + md5: e7de180f0b33b1446aaf29c1ef4c08de + size: 64 + params: + params.yaml: + grace_160_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/160/StructureOptimization/frames.traj + hash: md5 + md5: 211cab7bcf2586a3c45754cd5d8dd0a2 + size: 204693 + - path: nodes/grace/160/StructureOptimization/node-meta.json + hash: md5 + md5: 859e5ed9176652aeb6b6029fc59c28b0 + size: 64 + - path: nodes/grace/160/StructureOptimization/plots.csv + hash: md5 + md5: 4c914890f8eb321cf624414b33a803ec + size: 1849 + initialize_LoadDataFile_196: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_196 + deps: + - path: dataset/Ru_Ni_dft_161.xyz + hash: md5 + md5: ad2be699e1132792a91f8fc232becd86 + size: 8287 + params: + params.yaml: + initialize_LoadDataFile_196: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_196/node-meta.json + hash: md5 + md5: b77e22c96760b1cfaad93e8ce78d0478 + size: 64 + grace_161_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_161_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_196/node-meta.json + hash: md5 + md5: b77e22c96760b1cfaad93e8ce78d0478 + size: 64 + params: + params.yaml: + grace_161_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/161/StructureOptimization/frames.traj + hash: md5 + md5: 14b11923c9b346b9d020788cb0bd9645 + size: 860796 + - path: nodes/grace/161/StructureOptimization/node-meta.json + hash: md5 + md5: c38263bc8a3bbb58e3ad4eb85cc42234 + size: 64 + - path: nodes/grace/161/StructureOptimization/plots.csv + hash: md5 + md5: 5344b75ae23853afc73145bc1d6cbf69 + size: 8590 + initialize_LoadDataFile_184: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_184 + deps: + - path: dataset/Ru_Ni_dft_162.xyz + hash: md5 + md5: 981e15313030bd6461dfca97f4046b27 + size: 8182 + params: + params.yaml: + initialize_LoadDataFile_184: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_184/node-meta.json + hash: md5 + md5: 37e047a360b6f0c87064bf2f2de05e6a + size: 64 + grace_162_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_162_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_184/node-meta.json + hash: md5 + md5: 37e047a360b6f0c87064bf2f2de05e6a + size: 64 + params: + params.yaml: + grace_162_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/162/StructureOptimization/frames.traj + hash: md5 + md5: 828878a1c36f5ac7f62066d2aed7da3a + size: 252116 + - path: nodes/grace/162/StructureOptimization/node-meta.json + hash: md5 + md5: 02a72861faf3a782fa619e94cc5fcb7b + size: 64 + - path: nodes/grace/162/StructureOptimization/plots.csv + hash: md5 + md5: afa0e19ad4d2d2f3774806fa4815783b + size: 2382 + initialize_LoadDataFile_138: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_138 + deps: + - path: dataset/Ru_Ni_dft_163.xyz + hash: md5 + md5: 4f2731e15d0c786b72505e74b4e03942 + size: 8503 + params: + params.yaml: + initialize_LoadDataFile_138: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_138/node-meta.json + hash: md5 + md5: 9144589b09c0651d36f15883d679fd96 + size: 64 + grace_163_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_163_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_138/node-meta.json + hash: md5 + md5: 9144589b09c0651d36f15883d679fd96 + size: 64 + params: + params.yaml: + grace_163_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/163/StructureOptimization/frames.traj + hash: md5 + md5: 7d9c22d8060d0914e5830a47eb796ba5 + size: 880131 + - path: nodes/grace/163/StructureOptimization/node-meta.json + hash: md5 + md5: 7ab2f9b625364f69b65981c6caba8813 + size: 64 + - path: nodes/grace/163/StructureOptimization/plots.csv + hash: md5 + md5: ceb83fb6a5fb02362be5f023664ed889 + size: 8526 + initialize_LoadDataFile_145: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_145 + deps: + - path: dataset/Ru_Ni_dft_164.xyz + hash: md5 + md5: c1a1fc6e960a19eed9c6b8e04b4764da + size: 8594 + params: + params.yaml: + initialize_LoadDataFile_145: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_145/node-meta.json + hash: md5 + md5: 089f6ffd64515899c9e2c651d4e7e08c + size: 64 + grace_164_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_164_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_145/node-meta.json + hash: md5 + md5: 089f6ffd64515899c9e2c651d4e7e08c + size: 64 + params: + params.yaml: + grace_164_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/164/StructureOptimization/frames.traj + hash: md5 + md5: db70f5e2ebea7ac821d6806ab4ee06bc + size: 389315 + - path: nodes/grace/164/StructureOptimization/node-meta.json + hash: md5 + md5: b136c98a3056df527db3d57832072ed2 + size: 64 + - path: nodes/grace/164/StructureOptimization/plots.csv + hash: md5 + md5: c5baf078ee721ce2b86da47c91fb9aae + size: 3608 + initialize_LoadDataFile_170: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_170 + deps: + - path: dataset/Ru_Ni_dft_165.xyz + hash: md5 + md5: d4b44b2493f3ca10903683c407577042 + size: 8284 + params: + params.yaml: + initialize_LoadDataFile_170: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_170/node-meta.json + hash: md5 + md5: 24b7c33534d12193efcc92ccf113e927 + size: 64 + grace_165_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_165_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_170/node-meta.json + hash: md5 + md5: 24b7c33534d12193efcc92ccf113e927 + size: 64 + params: + params.yaml: + grace_165_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/165/StructureOptimization/frames.traj + hash: md5 + md5: 9fc3cf50399204a28bf52410b5b01888 + size: 860842 + - path: nodes/grace/165/StructureOptimization/node-meta.json + hash: md5 + md5: 607d583daa7d2778e9046758c07af8a2 + size: 64 + - path: nodes/grace/165/StructureOptimization/plots.csv + hash: md5 + md5: 8bacf3555278c8d5e330730dcb4b3e53 + size: 8580 + initialize_LoadDataFile_140: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_140 + deps: + - path: dataset/Ru_Ni_dft_166.xyz + hash: md5 + md5: f2fe08915b0b9b5c32e1768ee5058ea6 + size: 8399 + params: + params.yaml: + initialize_LoadDataFile_140: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_140/node-meta.json + hash: md5 + md5: 81fe0b6bebeec161b4a144fdf6855b48 + size: 64 + grace_166_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_166_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_140/node-meta.json + hash: md5 + md5: 81fe0b6bebeec161b4a144fdf6855b48 + size: 64 + params: + params.yaml: + grace_166_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/166/StructureOptimization/frames.traj + hash: md5 + md5: f9fb37bd2b7bd8c7936e1db0e18a8f8c + size: 270419 + - path: nodes/grace/166/StructureOptimization/node-meta.json + hash: md5 + md5: d19cc62c36df5494d62d0235a9452274 + size: 64 + - path: nodes/grace/166/StructureOptimization/plots.csv + hash: md5 + md5: 497dccc94439a4c53dbdd0dd96616b4a + size: 2525 + initialize_LoadDataFile_167: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_167 + deps: + - path: dataset/Ru_Ni_dft_167.xyz + hash: md5 + md5: 9a53784f87b89f52a459bcd0a46f1653 + size: 8599 + params: + params.yaml: + initialize_LoadDataFile_167: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_167/node-meta.json + hash: md5 + md5: edd125fefbe1cc09342845ab070da3e0 + size: 64 + grace_167_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_167_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_167/node-meta.json + hash: md5 + md5: edd125fefbe1cc09342845ab070da3e0 + size: 64 + params: + params.yaml: + grace_167_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/167/StructureOptimization/frames.traj + hash: md5 + md5: ecc8cffdbacaf9a61c3abec63cd3f113 + size: 241579 + - path: nodes/grace/167/StructureOptimization/node-meta.json + hash: md5 + md5: 2d7a63b7d318748f5e3a194dda9e1f09 + size: 64 + - path: nodes/grace/167/StructureOptimization/plots.csv + hash: md5 + md5: b328bf83b0a2ea47b407800b49d3462d + size: 2186 + initialize_LoadDataFile_149: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_149 + deps: + - path: dataset/Ru_Ni_dft_168.xyz + hash: md5 + md5: 4111c459afc9effcf2374dc8e21770af + size: 8397 + params: + params.yaml: + initialize_LoadDataFile_149: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_149/node-meta.json + hash: md5 + md5: 60207a33b44f7634aae6874b6018f351 + size: 64 + grace_168_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_168_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_149/node-meta.json + hash: md5 + md5: 60207a33b44f7634aae6874b6018f351 + size: 64 + params: + params.yaml: + grace_168_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/168/StructureOptimization/frames.traj + hash: md5 + md5: a28697a71239167fc9e7516ad9d6c864 + size: 504064 + - path: nodes/grace/168/StructureOptimization/node-meta.json + hash: md5 + md5: ab2a769cc1cf71c305730c922afc0789 + size: 64 + - path: nodes/grace/168/StructureOptimization/plots.csv + hash: md5 + md5: 6ace910f141d0f532694aae11e60cc03 + size: 4885 + initialize_LoadDataFile_151: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_151 + deps: + - path: dataset/Ru_Ni_dft_169.xyz + hash: md5 + md5: 8edf4adbb68d98e400db3836fd31125c + size: 8714 + params: + params.yaml: + initialize_LoadDataFile_151: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_151/node-meta.json + hash: md5 + md5: 7756e7bdc98475e0094c3aa332982e23 + size: 64 + grace_169_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_169_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_151/node-meta.json + hash: md5 + md5: 7756e7bdc98475e0094c3aa332982e23 + size: 64 + params: + params.yaml: + grace_169_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/169/StructureOptimization/frames.traj + hash: md5 + md5: 3e57e94dbe209f6f5cfe8f6f5c1d5fa9 + size: 899121 + - path: nodes/grace/169/StructureOptimization/node-meta.json + hash: md5 + md5: b3d469f6401af600fe6323e3e70f36ec + size: 64 + - path: nodes/grace/169/StructureOptimization/plots.csv + hash: md5 + md5: 1ff103311d75a7391a83aefe9616547b + size: 8575 + initialize_LoadDataFile_18: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_18 + deps: + - path: dataset/Ru_Ni_dft_16.xyz + hash: md5 + md5: b9f3a070e348c7406721175a9bb8ae8e + size: 4839 + params: + params.yaml: + initialize_LoadDataFile_18: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_18/node-meta.json + hash: md5 + md5: 1d1373feb81844c559827e53b804077f + size: 64 + grace_16_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_16_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_18/node-meta.json + hash: md5 + md5: 1d1373feb81844c559827e53b804077f + size: 64 + params: + params.yaml: + grace_16_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/16/StructureOptimization/frames.traj + hash: md5 + md5: ef47a0febe0f17fedc301ad588ed02fd + size: 273339 + - path: nodes/grace/16/StructureOptimization/node-meta.json + hash: md5 + md5: 7688d141306f4ead4cc54e91039d291e + size: 64 + - path: nodes/grace/16/StructureOptimization/plots.csv + hash: md5 + md5: 1b61683879573e8011c99eff44ca598c + size: 4173 + initialize_LoadDataFile_153: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_153 + deps: + - path: dataset/Ru_Ni_dft_170.xyz + hash: md5 + md5: 6a7a7770637ea5a427648e6f1b16b239 + size: 8501 + params: + params.yaml: + initialize_LoadDataFile_153: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_153/node-meta.json + hash: md5 + md5: 331aa4efd73189093c208ef7a632d6e2 + size: 64 + grace_170_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_170_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_153/node-meta.json + hash: md5 + md5: 331aa4efd73189093c208ef7a632d6e2 + size: 64 + params: + params.yaml: + grace_170_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/170/StructureOptimization/frames.traj + hash: md5 + md5: 42688e7cd8a1c5dbaef5f965c5798a90 + size: 273292 + - path: nodes/grace/170/StructureOptimization/node-meta.json + hash: md5 + md5: 483ff6bbef3ed79abdf5b7ac89af0216 + size: 64 + - path: nodes/grace/170/StructureOptimization/plots.csv + hash: md5 + md5: 01b3ee39913beefca44036ac9b8f2146 + size: 2531 + initialize_LoadDataFile_155: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_155 + deps: + - path: dataset/Ru_Ni_dft_171.xyz + hash: md5 + md5: 26defe5590dfd44a00c6ed6d29ed344e + size: 8289 + params: + params.yaml: + initialize_LoadDataFile_155: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_155/node-meta.json + hash: md5 + md5: e2ee13dec0a988494fea7c524679e427 + size: 64 + grace_171_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_171_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_155/node-meta.json + hash: md5 + md5: e2ee13dec0a988494fea7c524679e427 + size: 64 + params: + params.yaml: + grace_171_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/171/StructureOptimization/frames.traj + hash: md5 + md5: 406b02cc1e170c67fae4ff7823a0a881 + size: 859976 + - path: nodes/grace/171/StructureOptimization/node-meta.json + hash: md5 + md5: 725f099de812ee704dd3d3d218feefb3 + size: 64 + - path: nodes/grace/171/StructureOptimization/plots.csv + hash: md5 + md5: 507699c7b48f33a51ab5fae00facf41e + size: 8575 + initialize_LoadDataFile_159: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_159 + deps: + - path: dataset/Ru_Ni_dft_172.xyz + hash: md5 + md5: 882f0a9009e1d9932c0bbc316fe8e02d + size: 8495 + params: + params.yaml: + initialize_LoadDataFile_159: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_159/node-meta.json + hash: md5 + md5: ff2e176f32a8155b3eabd5dfea4aab29 + size: 64 + grace_172_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_172_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_159/node-meta.json + hash: md5 + md5: ff2e176f32a8155b3eabd5dfea4aab29 + size: 64 + params: + params.yaml: + grace_172_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/172/StructureOptimization/frames.traj + hash: md5 + md5: 3fc43d65b25d9e98462d50b1f9f99e34 + size: 496831 + - path: nodes/grace/172/StructureOptimization/node-meta.json + hash: md5 + md5: 89264aaba699c15c2c37c5384ff2c80e + size: 64 + - path: nodes/grace/172/StructureOptimization/plots.csv + hash: md5 + md5: 14dda0d604ec9876d29e4bb159d855b7 + size: 4714 + initialize_LoadDataFile_152: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_152 + deps: + - path: dataset/Ru_Ni_dft_173.xyz + hash: md5 + md5: 5ddbde2efdd53da08475ff9f5f3ce460 + size: 8508 + params: + params.yaml: + initialize_LoadDataFile_152: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_152/node-meta.json + hash: md5 + md5: 8aec3b3a17a9ae281fc9329df06b563e + size: 64 + grace_173_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_173_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_152/node-meta.json + hash: md5 + md5: 8aec3b3a17a9ae281fc9329df06b563e + size: 64 + params: + params.yaml: + grace_173_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/173/StructureOptimization/frames.traj + hash: md5 + md5: 674e398e087ffc943470ee785ac88caa + size: 230565 + - path: nodes/grace/173/StructureOptimization/node-meta.json + hash: md5 + md5: 3a85315128e15598a381a37a6a6c854f + size: 64 + - path: nodes/grace/173/StructureOptimization/plots.csv + hash: md5 + md5: 704a5f45244af65022ab5190b4f35504 + size: 2107 + initialize_LoadDataFile_189: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_189 + deps: + - path: dataset/Ru_Ni_dft_174.xyz + hash: md5 + md5: 5cc0bad7c2f729f85c895a63230374f1 + size: 8405 + params: + params.yaml: + initialize_LoadDataFile_189: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_189/node-meta.json + hash: md5 + md5: abf2721019304a4e67989eb03eda6c85 + size: 64 + grace_174_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_174_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_189/node-meta.json + hash: md5 + md5: abf2721019304a4e67989eb03eda6c85 + size: 64 + params: + params.yaml: + grace_174_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/174/StructureOptimization/frames.traj + hash: md5 + md5: 6cfd554666b2d2718465540598b08443 + size: 415388 + - path: nodes/grace/174/StructureOptimization/node-meta.json + hash: md5 + md5: a6ad76923d2bc266bbdc77b37db4933a + size: 64 + - path: nodes/grace/174/StructureOptimization/plots.csv + hash: md5 + md5: 60a3069770774a22497598ff784ecd7f + size: 3941 + initialize_LoadDataFile_166: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_166 + deps: + - path: dataset/Ru_Ni_dft_175.xyz + hash: md5 + md5: 29b86d06b6faa9edf926b1685a53604c + size: 8396 + params: + params.yaml: + initialize_LoadDataFile_166: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_166/node-meta.json + hash: md5 + md5: 0fdc3e547da724ff3e10ca87f223ef52 + size: 64 + grace_175_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_175_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_166/node-meta.json + hash: md5 + md5: 0fdc3e547da724ff3e10ca87f223ef52 + size: 64 + params: + params.yaml: + grace_175_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/175/StructureOptimization/frames.traj + hash: md5 + md5: 5ecfd6d18c0630dfe17639975b540119 + size: 380977 + - path: nodes/grace/175/StructureOptimization/node-meta.json + hash: md5 + md5: 6461eef4710b2618b9b857cc4d323713 + size: 64 + - path: nodes/grace/175/StructureOptimization/plots.csv + hash: md5 + md5: 99dfd751998c9c1a7692761247503a65 + size: 3609 + initialize_LoadDataFile_158: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_158 + deps: + - path: dataset/Ru_Ni_dft_176.xyz + hash: md5 + md5: 9636a022bed05c6e88f8647d70db3119 + size: 8183 + params: + params.yaml: + initialize_LoadDataFile_158: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_158/node-meta.json + hash: md5 + md5: f22e47560952a4b7f9f6bf102fc81f81 + size: 64 + grace_176_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_176_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_158/node-meta.json + hash: md5 + md5: f22e47560952a4b7f9f6bf102fc81f81 + size: 64 + params: + params.yaml: + grace_176_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/176/StructureOptimization/frames.traj + hash: md5 + md5: 493186ae4291b3f33c02b584891bb2fb + size: 285448 + - path: nodes/grace/176/StructureOptimization/node-meta.json + hash: md5 + md5: 7324f9adc782142706f35ba1307f017c + size: 64 + - path: nodes/grace/176/StructureOptimization/plots.csv + hash: md5 + md5: 84df50ce72fe4488187d028603501f6e + size: 2731 + initialize_LoadDataFile_161: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_161 + deps: + - path: dataset/Ru_Ni_dft_177.xyz + hash: md5 + md5: 664108168952c2c23aed69d2aa0b9f7a + size: 8292 + params: + params.yaml: + initialize_LoadDataFile_161: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_161/node-meta.json + hash: md5 + md5: ba5a9d18aee45620c95a3264efb9e8c2 + size: 64 + grace_177_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_177_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_161/node-meta.json + hash: md5 + md5: ba5a9d18aee45620c95a3264efb9e8c2 + size: 64 + params: + params.yaml: + grace_177_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/177/StructureOptimization/frames.traj + hash: md5 + md5: 5caa0acaa4cdf7c8bf0866f6d72d2524 + size: 860000 + - path: nodes/grace/177/StructureOptimization/node-meta.json + hash: md5 + md5: 6a1bc8fc3e679e2e2c69226898c32f6b + size: 64 + - path: nodes/grace/177/StructureOptimization/plots.csv + hash: md5 + md5: 02473d9d559505384ff28c4a90bfe6d0 + size: 8526 + initialize_LoadDataFile_183: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_183 + deps: + - path: dataset/Ru_Ni_dft_178.xyz + hash: md5 + md5: a6f183d713f74f44be8e417b9ff8a339 + size: 8492 + params: + params.yaml: + initialize_LoadDataFile_183: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_183/node-meta.json + hash: md5 + md5: f154851dd67e5ca57f1627dabcba7afe + size: 64 + grace_178_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_178_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_183/node-meta.json + hash: md5 + md5: f154851dd67e5ca57f1627dabcba7afe + size: 64 + params: + params.yaml: + grace_178_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/178/StructureOptimization/frames.traj + hash: md5 + md5: 09f9ed07905589857b4d4aa8dc840a70 + size: 277529 + - path: nodes/grace/178/StructureOptimization/node-meta.json + hash: md5 + md5: 78b5f5ab35c7df79c9c649a5ccbd1f81 + size: 64 + - path: nodes/grace/178/StructureOptimization/plots.csv + hash: md5 + md5: 596164ca16e06d64b87f6c006f15c6d8 + size: 2561 + initialize_LoadDataFile_160: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_160 + deps: + - path: dataset/Ru_Ni_dft_179.xyz + hash: md5 + md5: e067dc1878ff42f6f6ba29252817bea2 + size: 8395 + params: + params.yaml: + initialize_LoadDataFile_160: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_160/node-meta.json + hash: md5 + md5: 25b141409197d0a88dbf67a12d8c963f + size: 64 + grace_179_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_179_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_160/node-meta.json + hash: md5 + md5: 25b141409197d0a88dbf67a12d8c963f + size: 64 + params: + params.yaml: + grace_179_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/179/StructureOptimization/frames.traj + hash: md5 + md5: d07d4acd64e5ee8ef9262e2c7de5f50f + size: 652814 + - path: nodes/grace/179/StructureOptimization/node-meta.json + hash: md5 + md5: 197f47c81a3e330812959e2fd937113a + size: 64 + - path: nodes/grace/179/StructureOptimization/plots.csv + hash: md5 + md5: ffb43079ea8b7018b4f9bdc4e48fd744 + size: 6394 + initialize_LoadDataFile_15: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_15 + deps: + - path: dataset/Ru_Ni_dft_17.xyz + hash: md5 + md5: b2df9be2d40ca88c8612e80886c0e97b + size: 4533 + params: + params.yaml: + initialize_LoadDataFile_15: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_15/node-meta.json + hash: md5 + md5: f260e026c2c379e6b79cfd540f368072 + size: 64 + grace_17_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_17_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_15/node-meta.json + hash: md5 + md5: f260e026c2c379e6b79cfd540f368072 + size: 64 + params: + params.yaml: + grace_17_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/17/StructureOptimization/frames.traj + hash: md5 + md5: 7d384dd93c652d45821e94f38941e11b + size: 137169 + - path: nodes/grace/17/StructureOptimization/node-meta.json + hash: md5 + md5: ae4919432a4f15cd9828597834a8c533 + size: 64 + - path: nodes/grace/17/StructureOptimization/plots.csv + hash: md5 + md5: 5dbac1e227ff68096f97497d587f184a + size: 2094 + initialize_LoadDataFile_162: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_162 + deps: + - path: dataset/Ru_Ni_dft_180.xyz + hash: md5 + md5: 1c2f5b57df81f5fca9244581f49fba4c + size: 8501 + params: + params.yaml: + initialize_LoadDataFile_162: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_162/node-meta.json + hash: md5 + md5: 873b814c28c94e70ff32a36961549ce2 + size: 64 + grace_180_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_180_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_162/node-meta.json + hash: md5 + md5: 873b814c28c94e70ff32a36961549ce2 + size: 64 + params: + params.yaml: + grace_180_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/180/StructureOptimization/frames.traj + hash: md5 + md5: a07f9c3fc99cfd9cb0107fbc65b32a92 + size: 290460 + - path: nodes/grace/180/StructureOptimization/node-meta.json + hash: md5 + md5: f3b703c74f6a4542d300e27e2b0a2d27 + size: 64 + - path: nodes/grace/180/StructureOptimization/plots.csv + hash: md5 + md5: 679e7b596827ac9c5dbff0fb70f46b25 + size: 2689 + initialize_LoadDataFile_171: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_171 + deps: + - path: dataset/Ru_Ni_dft_181.xyz + hash: md5 + md5: 54bd1e84c66c41bee3e79f7b139154c1 + size: 8509 + params: + params.yaml: + initialize_LoadDataFile_171: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_171/node-meta.json + hash: md5 + md5: 29d5a3e271221f7d97f0048cfee38073 + size: 64 + grace_181_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_181_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_171/node-meta.json + hash: md5 + md5: 29d5a3e271221f7d97f0048cfee38073 + size: 64 + params: + params.yaml: + grace_181_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/181/StructureOptimization/frames.traj + hash: md5 + md5: 229e8edc2c42a0a4c17f2a3364ce476c + size: 880495 + - path: nodes/grace/181/StructureOptimization/node-meta.json + hash: md5 + md5: 34a6f86a75a0017da4c66b38bc7dfab4 + size: 64 + - path: nodes/grace/181/StructureOptimization/plots.csv + hash: md5 + md5: 27647e8d3f70c8db8d3fd83e0adb4d0a + size: 8585 + initialize_LoadDataFile_177: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_177 + deps: + - path: dataset/Ru_Ni_dft_182.xyz + hash: md5 + md5: 486768d42c64590c25de8ad8e89f66e8 + size: 8612 + params: + params.yaml: + initialize_LoadDataFile_177: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_177/node-meta.json + hash: md5 + md5: c7d42b44299e7f869e04a08640b000dc + size: 64 + grace_182_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_182_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_177/node-meta.json + hash: md5 + md5: c7d42b44299e7f869e04a08640b000dc + size: 64 + params: + params.yaml: + grace_182_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/182/StructureOptimization/frames.traj + hash: md5 + md5: 425bd4f4dd1288cf3556c9b02a6748f3 + size: 245992 + - path: nodes/grace/182/StructureOptimization/node-meta.json + hash: md5 + md5: 06e6bed5742ab8832f2a05ebd4ddc5d5 + size: 64 + - path: nodes/grace/182/StructureOptimization/plots.csv + hash: md5 + md5: 1a4afafeb93c8559e9584a1438e7025d + size: 2232 + initialize_LoadDataFile_173: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_173 + deps: + - path: dataset/Ru_Ni_dft_183.xyz + hash: md5 + md5: bc561d03858977dd7933d9dd012dcc1f + size: 8297 + params: + params.yaml: + initialize_LoadDataFile_173: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_173/node-meta.json + hash: md5 + md5: 910743dcf3f69f3356f13ed327a305f9 + size: 64 + grace_183_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_183_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_173/node-meta.json + hash: md5 + md5: 910743dcf3f69f3356f13ed327a305f9 + size: 64 + params: + params.yaml: + grace_183_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/183/StructureOptimization/frames.traj + hash: md5 + md5: c38c64cf2883e3163185f86570fb600c + size: 861119 + - path: nodes/grace/183/StructureOptimization/node-meta.json + hash: md5 + md5: 87b962345b5777cee301afd0900aa97a + size: 64 + - path: nodes/grace/183/StructureOptimization/plots.csv + hash: md5 + md5: f8ddc3d63cd6a9ebd48713fb8fef4e44 + size: 8432 + initialize_LoadDataFile_216: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_216 + deps: + - path: dataset/Ru_Ni_dft_184.xyz + hash: md5 + md5: f078e7371f2a89d2b9749aefc727a5cf + size: 8509 + params: + params.yaml: + initialize_LoadDataFile_216: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_216/node-meta.json + hash: md5 + md5: 647152c95baefd4fd07a77e830273426 + size: 64 + grace_184_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_184_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_216/node-meta.json + hash: md5 + md5: 647152c95baefd4fd07a77e830273426 + size: 64 + params: + params.yaml: + grace_184_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/184/StructureOptimization/frames.traj + hash: md5 + md5: b9a5f346a9c0f62931b7b4755958cb70 + size: 299371 + - path: nodes/grace/184/StructureOptimization/node-meta.json + hash: md5 + md5: 50345978340ca24d6e0f177490e21d69 + size: 64 + - path: nodes/grace/184/StructureOptimization/plots.csv + hash: md5 + md5: 2d0516ef9886ad35163e9b2fc52d4fd5 + size: 2776 + initialize_LoadDataFile_175: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_175 + deps: + - path: dataset/Ru_Ni_dft_185.xyz + hash: md5 + md5: a083e2d12371ec3ca91736111c31c9f7 + size: 8500 + params: + params.yaml: + initialize_LoadDataFile_175: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_175/node-meta.json + hash: md5 + md5: bb4ca630a0e2f51fc8add2b816456f35 + size: 64 + grace_185_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_185_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_175/node-meta.json + hash: md5 + md5: bb4ca630a0e2f51fc8add2b816456f35 + size: 64 + params: + params.yaml: + grace_185_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/185/StructureOptimization/frames.traj + hash: md5 + md5: a1c61f40929f23343ece865e6f959877 + size: 230412 + - path: nodes/grace/185/StructureOptimization/node-meta.json + hash: md5 + md5: 8e29ea8b985cf939abb3e2d59c147de3 + size: 64 + - path: nodes/grace/185/StructureOptimization/plots.csv + hash: md5 + md5: 4f6554d62656cc9becc9fff1fc694a00 + size: 2108 + initialize_LoadDataFile_176: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_176 + deps: + - path: dataset/Ru_Ni_dft_186.xyz + hash: md5 + md5: 656aae4dd73d413838bcfe1bd296d234 + size: 8398 + params: + params.yaml: + initialize_LoadDataFile_176: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_176/node-meta.json + hash: md5 + md5: cb9a97166abc725fe5ba5cc75d8eb6eb + size: 64 + grace_186_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_186_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_176/node-meta.json + hash: md5 + md5: cb9a97166abc725fe5ba5cc75d8eb6eb + size: 64 + params: + params.yaml: + grace_186_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/186/StructureOptimization/frames.traj + hash: md5 + md5: 73124ab13f1dd2339d57a551341ee9b6 + size: 223657 + - path: nodes/grace/186/StructureOptimization/node-meta.json + hash: md5 + md5: 212fea41147fc80425e6314f7109aab4 + size: 64 + - path: nodes/grace/186/StructureOptimization/plots.csv + hash: md5 + md5: e25aa1975aa84ec5dab0ed841e63fe97 + size: 2059 + initialize_LoadDataFile_203: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_203 + deps: + - path: dataset/Ru_Ni_dft_187.xyz + hash: md5 + md5: f08335f2b33b6247c3072c218cd8884c + size: 8605 + params: + params.yaml: + initialize_LoadDataFile_203: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_203/node-meta.json + hash: md5 + md5: 81a844023221a8e79a9e06682ae49631 + size: 64 + grace_187_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_187_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_203/node-meta.json + hash: md5 + md5: 81a844023221a8e79a9e06682ae49631 + size: 64 + params: + params.yaml: + grace_187_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/187/StructureOptimization/frames.traj + hash: md5 + md5: f51639699079819c01d84659ad54405b + size: 371953 + - path: nodes/grace/187/StructureOptimization/node-meta.json + hash: md5 + md5: 2c60ae8d237f7656aa31429d36ec7dcb + size: 64 + - path: nodes/grace/187/StructureOptimization/plots.csv + hash: md5 + md5: 0f8bf4bd6801733f5cb42b821e567808 + size: 3452 + initialize_LoadDataFile_188: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_188 + deps: + - path: dataset/Ru_Ni_dft_188.xyz + hash: md5 + md5: 85d5b4a3f175ddfb72fc6f1a7bd6b05c + size: 8407 + params: + params.yaml: + initialize_LoadDataFile_188: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_188/node-meta.json + hash: md5 + md5: 1694eee58ca978c382212a52ae2f51f4 + size: 64 + grace_188_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_188_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_188/node-meta.json + hash: md5 + md5: 1694eee58ca978c382212a52ae2f51f4 + size: 64 + params: + params.yaml: + grace_188_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/188/StructureOptimization/frames.traj + hash: md5 + md5: f5df427ad7df8a42b442789a7504abf7 + size: 300460 + - path: nodes/grace/188/StructureOptimization/node-meta.json + hash: md5 + md5: 423769580bd7c66057239a6438c1888b + size: 64 + - path: nodes/grace/188/StructureOptimization/plots.csv + hash: md5 + md5: 1376805d3dfed5d4201fa184404a2f5f + size: 2817 + initialize_LoadDataFile_197: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_197 + deps: + - path: dataset/Ru_Ni_dft_189.xyz + hash: md5 + md5: 73661588ab9e23c46df7d9f2664a6d93 + size: 8184 + params: + params.yaml: + initialize_LoadDataFile_197: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_197/node-meta.json + hash: md5 + md5: da2ce39274b3f3c834446730bd1546ed + size: 64 + grace_189_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_189_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_197/node-meta.json + hash: md5 + md5: da2ce39274b3f3c834446730bd1546ed + size: 64 + params: + params.yaml: + grace_189_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/189/StructureOptimization/frames.traj + hash: md5 + md5: 63d8c9d7de1fbfacb495d259e7e92775 + size: 175738 + - path: nodes/grace/189/StructureOptimization/node-meta.json + hash: md5 + md5: b22996ac771e31e2b1325e61dc1c120d + size: 64 + - path: nodes/grace/189/StructureOptimization/plots.csv + hash: md5 + md5: e6c99d769a461e16b7b788cd81d56e66 + size: 1768 + initialize_LoadDataFile_16: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_16 + deps: + - path: dataset/Ru_Ni_dft_18.xyz + hash: md5 + md5: b98b8bebba565d0726910b273aac58b4 + size: 4625 + params: + params.yaml: + initialize_LoadDataFile_16: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_16/node-meta.json + hash: md5 + md5: c69d76bd5380ec0fab48a43f12ae41f6 + size: 64 + grace_18_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_18_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_16/node-meta.json + hash: md5 + md5: c69d76bd5380ec0fab48a43f12ae41f6 + size: 64 + params: + params.yaml: + grace_18_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/18/StructureOptimization/frames.traj + hash: md5 + md5: 80a20e237daa3d12f80516bb814d7040 + size: 162026 + - path: nodes/grace/18/StructureOptimization/node-meta.json + hash: md5 + md5: 5073482e93f937a280a3f61fec729676 + size: 64 + - path: nodes/grace/18/StructureOptimization/plots.csv + hash: md5 + md5: 3238afb3c567508de462485e2ea5e574 + size: 2481 + initialize_LoadDataFile_168: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_168 + deps: + - path: dataset/Ru_Ni_dft_190.xyz + hash: md5 + md5: 4a11354e03832e24ab5d3cd200e37637 + size: 8284 + params: + params.yaml: + initialize_LoadDataFile_168: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_168/node-meta.json + hash: md5 + md5: ae45b3d67e4d34c81e2882fcacf66cd6 + size: 64 + grace_190_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_190_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_168/node-meta.json + hash: md5 + md5: ae45b3d67e4d34c81e2882fcacf66cd6 + size: 64 + params: + params.yaml: + grace_190_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/190/StructureOptimization/frames.traj + hash: md5 + md5: e2cacc4969ceb184a85c60804c621dba + size: 246402 + - path: nodes/grace/190/StructureOptimization/node-meta.json + hash: md5 + md5: 1d0afd77e4ef51ee94f28ba44ccb4d07 + size: 64 + - path: nodes/grace/190/StructureOptimization/plots.csv + hash: md5 + md5: d2a9ee4a8ee5d688a2addd9e0981b675 + size: 2311 + initialize_LoadDataFile_169: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_169 + deps: + - path: dataset/Ru_Ni_dft_191.xyz + hash: md5 + md5: 10225ba4001f16e2a76537f9f1256ade + size: 8516 + params: + params.yaml: + initialize_LoadDataFile_169: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_169/node-meta.json + hash: md5 + md5: 175234d8421f1a6da65f61533266d2aa + size: 64 + grace_191_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_191_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_169/node-meta.json + hash: md5 + md5: 175234d8421f1a6da65f61533266d2aa + size: 64 + params: + params.yaml: + grace_191_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/191/StructureOptimization/frames.traj + hash: md5 + md5: cf27664f27bb29110f3f30f419f921df + size: 230580 + - path: nodes/grace/191/StructureOptimization/node-meta.json + hash: md5 + md5: d6fb5f2a958d1c4c43cf66c7ae5e9f8f + size: 64 + - path: nodes/grace/191/StructureOptimization/plots.csv + hash: md5 + md5: 647135eb7e9bbfd832c68af5f14c8e4c + size: 2106 + initialize_LoadDataFile_180: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_180 + deps: + - path: dataset/Ru_Ni_dft_192.xyz + hash: md5 + md5: 7b88229d5059c59b08c48099bf2c0347 + size: 8405 + params: + params.yaml: + initialize_LoadDataFile_180: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_180/node-meta.json + hash: md5 + md5: 4a8cff67b139c74d78c7c3e53f641758 + size: 64 + grace_192_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_192_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_180/node-meta.json + hash: md5 + md5: 4a8cff67b139c74d78c7c3e53f641758 + size: 64 + params: + params.yaml: + grace_192_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/192/StructureOptimization/frames.traj + hash: md5 + md5: f4f9a5de7102d7bd1b223008e223909e + size: 483439 + - path: nodes/grace/192/StructureOptimization/node-meta.json + hash: md5 + md5: 1e2f389722be29a14c81fcf14e40c70b + size: 64 + - path: nodes/grace/192/StructureOptimization/plots.csv + hash: md5 + md5: 8d900d82b674a9d4e2c113d6713066d5 + size: 4642 + initialize_LoadDataFile_179: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_179 + deps: + - path: dataset/Ru_Ni_dft_193.xyz + hash: md5 + md5: 9fdaedf65a839bd1405e980729072057 + size: 8497 + params: + params.yaml: + initialize_LoadDataFile_179: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_179/node-meta.json + hash: md5 + md5: 0f794a2d0b02793abfc3d5c01e795a70 + size: 64 + grace_193_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_193_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_179/node-meta.json + hash: md5 + md5: 0f794a2d0b02793abfc3d5c01e795a70 + size: 64 + params: + params.yaml: + grace_193_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/193/StructureOptimization/frames.traj + hash: md5 + md5: 486ee37f0c4465043593b1b7af53e0eb + size: 880017 + - path: nodes/grace/193/StructureOptimization/node-meta.json + hash: md5 + md5: 5c68dacd59321ae2bfc8f41ba3f647e3 + size: 64 + - path: nodes/grace/193/StructureOptimization/plots.csv + hash: md5 + md5: aecb9aa27f604ebb948655dbca6b58a1 + size: 8435 + initialize_LoadDataFile_185: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_185 + deps: + - path: dataset/Ru_Ni_dft_194.xyz + hash: md5 + md5: 1902f019e0bfa49c42d3fe545ce31702 + size: 8608 + params: + params.yaml: + initialize_LoadDataFile_185: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_185/node-meta.json + hash: md5 + md5: 8387c396a75af56e0275c6afec1325f4 + size: 64 + grace_194_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_194_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_185/node-meta.json + hash: md5 + md5: 8387c396a75af56e0275c6afec1325f4 + size: 64 + params: + params.yaml: + grace_194_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/194/StructureOptimization/frames.traj + hash: md5 + md5: fad8ede90e60175cb39807b46fcd8bee + size: 367563 + - path: nodes/grace/194/StructureOptimization/node-meta.json + hash: md5 + md5: c3b4fc897248099e1becbe915b80e715 + size: 64 + - path: nodes/grace/194/StructureOptimization/plots.csv + hash: md5 + md5: acdd11ebddccebe6fce50498ea5b8569 + size: 3421 + initialize_LoadDataFile_186: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_186 + deps: + - path: dataset/Ru_Ni_dft_195.xyz + hash: md5 + md5: 623906cfb23b2a1033466665b838ba1e + size: 8603 + params: + params.yaml: + initialize_LoadDataFile_186: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_186/node-meta.json + hash: md5 + md5: 98ba0de13843907fbda5dba884f206bb + size: 64 + grace_195_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_195_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_186/node-meta.json + hash: md5 + md5: 98ba0de13843907fbda5dba884f206bb + size: 64 + params: + params.yaml: + grace_195_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/195/StructureOptimization/frames.traj + hash: md5 + md5: ae70ecbb3034f246ebfa598da1da82ae + size: 389283 + - path: nodes/grace/195/StructureOptimization/node-meta.json + hash: md5 + md5: 66c252103771160568b181bcb42eec23 + size: 64 + - path: nodes/grace/195/StructureOptimization/plots.csv + hash: md5 + md5: c792be09825883539d1e504d21d5b6da + size: 3617 + initialize_LoadDataFile_191: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_191 + deps: + - path: dataset/Ru_Ni_dft_196.xyz + hash: md5 + md5: a50ffcb82b6bb467a9013c3342c69670 + size: 8296 + params: + params.yaml: + initialize_LoadDataFile_191: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_191/node-meta.json + hash: md5 + md5: 7ec807c281e7125e49b4d4bd5805f738 + size: 64 + grace_196_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_196_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_191/node-meta.json + hash: md5 + md5: 7ec807c281e7125e49b4d4bd5805f738 + size: 64 + params: + params.yaml: + grace_196_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/196/StructureOptimization/frames.traj + hash: md5 + md5: 551ab273c6ac98849fab9f146b9b3798 + size: 478249 + - path: nodes/grace/196/StructureOptimization/node-meta.json + hash: md5 + md5: c984b2de4e6cc3032f52f25ac603bc79 + size: 64 + - path: nodes/grace/196/StructureOptimization/plots.csv + hash: md5 + md5: 44964475c5ddbd337e5c78b87778de91 + size: 4615 + initialize_LoadDataFile_190: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_190 + deps: + - path: dataset/Ru_Ni_dft_197.xyz + hash: md5 + md5: 2de75a18f44161917644605d286ae341 + size: 8502 + params: + params.yaml: + initialize_LoadDataFile_190: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_190/node-meta.json + hash: md5 + md5: c1db525f1949b00941871f5bfe1e1b3f + size: 64 + grace_197_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_197_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_190/node-meta.json + hash: md5 + md5: c1db525f1949b00941871f5bfe1e1b3f + size: 64 + params: + params.yaml: + grace_197_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/197/StructureOptimization/frames.traj + hash: md5 + md5: c2a5b5b801a8f32ce74fbe8bbb7a788c + size: 415274 + - path: nodes/grace/197/StructureOptimization/node-meta.json + hash: md5 + md5: bf85a23b31618864a3f9d45240dfbb34 + size: 64 + - path: nodes/grace/197/StructureOptimization/plots.csv + hash: md5 + md5: 268071ce576baa8b74e81f82ca8646db + size: 3916 + initialize_LoadDataFile_192: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_192 + deps: + - path: dataset/Ru_Ni_dft_198.xyz + hash: md5 + md5: 0a45ba3b54de72df186dad89fe72a25e + size: 8390 + params: + params.yaml: + initialize_LoadDataFile_192: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_192/node-meta.json + hash: md5 + md5: ef2c43487628d11689b3ac4b8d0f8a9d + size: 64 + grace_198_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_198_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_192/node-meta.json + hash: md5 + md5: ef2c43487628d11689b3ac4b8d0f8a9d + size: 64 + params: + params.yaml: + grace_198_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/198/StructureOptimization/frames.traj + hash: md5 + md5: fcbe15990da2395fde7f4a4628f6b431 + size: 245021 + - path: nodes/grace/198/StructureOptimization/node-meta.json + hash: md5 + md5: b458999f05520dfc6de0d190c838cdd1 + size: 64 + - path: nodes/grace/198/StructureOptimization/plots.csv + hash: md5 + md5: 630b07117b6142e81883f5691cb81867 + size: 2257 + initialize_LoadDataFile_208: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_208 + deps: + - path: dataset/Ru_Ni_dft_199.xyz + hash: md5 + md5: 9ab704179f5e76e5f0a7386a8dd3712e + size: 8404 + params: + params.yaml: + initialize_LoadDataFile_208: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_208/node-meta.json + hash: md5 + md5: d58d276faeaee95ff6a785b936f7e8b8 + size: 64 + grace_199_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_199_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_208/node-meta.json + hash: md5 + md5: d58d276faeaee95ff6a785b936f7e8b8 + size: 64 + params: + params.yaml: + grace_199_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/199/StructureOptimization/frames.traj + hash: md5 + md5: 735d95959098d1637051a6195bc52a5f + size: 279239 + - path: nodes/grace/199/StructureOptimization/node-meta.json + hash: md5 + md5: 08be191232a27bf22f16a633e1d9743c + size: 64 + - path: nodes/grace/199/StructureOptimization/plots.csv + hash: md5 + md5: 58eb8c6dc5aa56f9b5d4c6f13144997a + size: 2609 + initialize_LoadDataFile_20: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_20 + deps: + - path: dataset/Ru_Ni_dft_19.xyz + hash: md5 + md5: 4d7f7bfe5789747d07a5ef9f412c4c9c + size: 4518 + params: + params.yaml: + initialize_LoadDataFile_20: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_20/node-meta.json + hash: md5 + md5: 976c1e6db0297e9bb829fd895a342451 + size: 64 + grace_19_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_19_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_20/node-meta.json + hash: md5 + md5: 976c1e6db0297e9bb829fd895a342451 + size: 64 + params: + params.yaml: + grace_19_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/19/StructureOptimization/frames.traj + hash: md5 + md5: 1dee62b90e81df5ea676cfd17bbd6830 + size: 124349 + - path: nodes/grace/19/StructureOptimization/node-meta.json + hash: md5 + md5: 096c9c1bb5d6af3cfa7f73892b62ac15 + size: 64 + - path: nodes/grace/19/StructureOptimization/plots.csv + hash: md5 + md5: 04db762490bf576e81bc9c0b351ce9ac + size: 1882 + initialize_LoadDataFile: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile + deps: + - path: dataset/Ru_Ni_dft_1.xyz + hash: md5 + md5: 015cca93f330035154b873d200305c73 + size: 4178 + params: + params.yaml: + initialize_LoadDataFile: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 55625fd6c1f666b11fd79cff66d5f95d + size: 64 + grace_1_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_1_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 55625fd6c1f666b11fd79cff66d5f95d + size: 64 + params: + params.yaml: + grace_1_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/1/StructureOptimization/frames.traj + hash: md5 + md5: 866fe34961946f8cdb8217852543bb1e + size: 50602 + - path: nodes/grace/1/StructureOptimization/node-meta.json + hash: md5 + md5: 630328bcc5c8e8f8d6a4b9a166fe05b8 + size: 64 + - path: nodes/grace/1/StructureOptimization/plots.csv + hash: md5 + md5: 1b12618f6bf22fd440dfdc81147718ae + size: 911 + initialize_LoadDataFile_198: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_198 + deps: + - path: dataset/Ru_Ni_dft_200.xyz + hash: md5 + md5: 3dbd5053e1cab12fbd5878290975b959 + size: 8181 + params: + params.yaml: + initialize_LoadDataFile_198: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_198/node-meta.json + hash: md5 + md5: b2922a96a0f7a42e5b70913940faa4a1 + size: 64 + grace_200_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_200_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_198/node-meta.json + hash: md5 + md5: b2922a96a0f7a42e5b70913940faa4a1 + size: 64 + params: + params.yaml: + grace_200_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/200/StructureOptimization/frames.traj + hash: md5 + md5: 9ec860b3fede8d67b7ae5b2329f4a02f + size: 202224 + - path: nodes/grace/200/StructureOptimization/node-meta.json + hash: md5 + md5: b7824c140992932c3f0a6d13200e456c + size: 64 + - path: nodes/grace/200/StructureOptimization/plots.csv + hash: md5 + md5: e0091384ad8f5b3e6cbce78426418538 + size: 1887 + initialize_LoadDataFile_200: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_200 + deps: + - path: dataset/Ru_Ni_dft_201.xyz + hash: md5 + md5: e4291edc233cf68300270715598aed14 + size: 8291 + params: + params.yaml: + initialize_LoadDataFile_200: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_200/node-meta.json + hash: md5 + md5: fc6b2d347fed874adb5af9d1a368c531 + size: 64 + grace_201_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_201_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_200/node-meta.json + hash: md5 + md5: fc6b2d347fed874adb5af9d1a368c531 + size: 64 + params: + params.yaml: + grace_201_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/201/StructureOptimization/frames.traj + hash: md5 + md5: 5b6428ced004e56d81946cd4bc1188e9 + size: 238115 + - path: nodes/grace/201/StructureOptimization/node-meta.json + hash: md5 + md5: 13ed930fda08e8bd6e213ee47b8d990a + size: 64 + - path: nodes/grace/201/StructureOptimization/plots.csv + hash: md5 + md5: 7a42c39203db29c8959ed596bfebafec + size: 2231 + initialize_LoadDataFile_202: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_202 + deps: + - path: dataset/Ru_Ni_dft_202.xyz + hash: md5 + md5: 9b51e5ea45d9ac516573928f277b57f0 + size: 8510 + params: + params.yaml: + initialize_LoadDataFile_202: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_202/node-meta.json + hash: md5 + md5: 6fce1eddfef6d5103b736c4183a7e4e8 + size: 64 + grace_202_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_202_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_202/node-meta.json + hash: md5 + md5: 6fce1eddfef6d5103b736c4183a7e4e8 + size: 64 + params: + params.yaml: + grace_202_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/202/StructureOptimization/frames.traj + hash: md5 + md5: 089294d0de0bd7b1c9d161f7cd6e9a52 + size: 239247 + - path: nodes/grace/202/StructureOptimization/node-meta.json + hash: md5 + md5: 30aa65eaa1b773c21cf58f70b38ab3db + size: 64 + - path: nodes/grace/202/StructureOptimization/plots.csv + hash: md5 + md5: 3a960189ccfbcec2a3e226cde7ff043d + size: 2176 + initialize_LoadDataFile_181: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_181 + deps: + - path: dataset/Ru_Ni_dft_203.xyz + hash: md5 + md5: e56ae72147996196cba4d62d2a390ea0 + size: 8613 + params: + params.yaml: + initialize_LoadDataFile_181: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_181/node-meta.json + hash: md5 + md5: b6ee3b94cac5dfc32bb3d6411d215a13 + size: 64 + grace_203_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_203_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_181/node-meta.json + hash: md5 + md5: b6ee3b94cac5dfc32bb3d6411d215a13 + size: 64 + params: + params.yaml: + grace_203_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/203/StructureOptimization/frames.traj + hash: md5 + md5: 9d70a2c526259f3c2d44769467ae143f + size: 533499 + - path: nodes/grace/203/StructureOptimization/node-meta.json + hash: md5 + md5: 4f96311b330c1db01569b7628387779b + size: 64 + - path: nodes/grace/203/StructureOptimization/plots.csv + hash: md5 + md5: 9ccea14b1840b021e0f3633099e21790 + size: 5042 + initialize_LoadDataFile_187: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_187 + deps: + - path: dataset/Ru_Ni_dft_204.xyz + hash: md5 + md5: bb4bead6b55456a67257afb3cefd6c42 + size: 8395 + params: + params.yaml: + initialize_LoadDataFile_187: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_187/node-meta.json + hash: md5 + md5: d82be8e7437b82698b584c82507996d9 + size: 64 + grace_204_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_204_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_187/node-meta.json + hash: md5 + md5: d82be8e7437b82698b584c82507996d9 + size: 64 + params: + params.yaml: + grace_204_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/204/StructureOptimization/frames.traj + hash: md5 + md5: edc513066f705ac272b3c20e523aa542 + size: 283276 + - path: nodes/grace/204/StructureOptimization/node-meta.json + hash: md5 + md5: a599bdf59918e49fbac0cd9da8055611 + size: 64 + - path: nodes/grace/204/StructureOptimization/plots.csv + hash: md5 + md5: f8d033052d18c529d8d46e8a44f030fd + size: 2643 + initialize_LoadDataFile_220: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_220 + deps: + - path: dataset/Ru_Ni_dft_205.xyz + hash: md5 + md5: 9f84a2ec40f1e3aaa2a51724ad44ec97 + size: 8714 + params: + params.yaml: + initialize_LoadDataFile_220: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_220/node-meta.json + hash: md5 + md5: 9cf7c92bc4ad800c461ea30a54a57a9b + size: 64 + grace_205_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_205_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_220/node-meta.json + hash: md5 + md5: 9cf7c92bc4ad800c461ea30a54a57a9b + size: 64 + params: + params.yaml: + grace_205_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/205/StructureOptimization/frames.traj + hash: md5 + md5: f07c7d2fdf5540f5aca73be4b16b91cf + size: 899177 + - path: nodes/grace/205/StructureOptimization/node-meta.json + hash: md5 + md5: bc321af7ccee099af67861dbf8a8fb7a + size: 64 + - path: nodes/grace/205/StructureOptimization/plots.csv + hash: md5 + md5: 4dcad9f80d290194e24da0ca255acea5 + size: 8580 + initialize_LoadDataFile_215: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_215 + deps: + - path: dataset/Ru_Ni_dft_206.xyz + hash: md5 + md5: 7a0df6aaf8b958652ed09edd461c5360 + size: 8505 + params: + params.yaml: + initialize_LoadDataFile_215: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_215/node-meta.json + hash: md5 + md5: a1d061132d39abfbafdc128c27ceb035 + size: 64 + grace_206_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_206_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_215/node-meta.json + hash: md5 + md5: a1d061132d39abfbafdc128c27ceb035 + size: 64 + params: + params.yaml: + grace_206_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/206/StructureOptimization/frames.traj + hash: md5 + md5: 42ab931c66da2816825eed5c4f717746 + size: 342390 + - path: nodes/grace/206/StructureOptimization/node-meta.json + hash: md5 + md5: b052c879a1de7f33eb1085a4a02af02a + size: 64 + - path: nodes/grace/206/StructureOptimization/plots.csv + hash: md5 + md5: ab09314677ed100e3cfd44afa070709a + size: 3199 + initialize_LoadDataFile_217: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_217 + deps: + - path: dataset/Ru_Ni_dft_207.xyz + hash: md5 + md5: a2b1bccacfdf8c30e2709b89f1b21674 + size: 8598 + params: + params.yaml: + initialize_LoadDataFile_217: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_217/node-meta.json + hash: md5 + md5: 67e7f06db66cbcdbedcc51df55ad70d4 + size: 64 + grace_207_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_207_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_217/node-meta.json + hash: md5 + md5: 67e7f06db66cbcdbedcc51df55ad70d4 + size: 64 + params: + params.yaml: + grace_207_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/207/StructureOptimization/frames.traj + hash: md5 + md5: e52c72ac541898b75334fbe42dd8cb07 + size: 345954 + - path: nodes/grace/207/StructureOptimization/node-meta.json + hash: md5 + md5: 421409854cba75506bef1027f7b6862d + size: 64 + - path: nodes/grace/207/StructureOptimization/plots.csv + hash: md5 + md5: 292256bfe41d6a2b319bc4ec2cd142bd + size: 3179 + initialize_LoadDataFile_211: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_211 + deps: + - path: dataset/Ru_Ni_dft_208.xyz + hash: md5 + md5: cdd8f2a15551a4b4d428a32e99bad6ae + size: 8500 + params: + params.yaml: + initialize_LoadDataFile_211: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_211/node-meta.json + hash: md5 + md5: cdacee46b20f5340f50bdfbd47d55dfb + size: 64 + grace_208_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_208_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_211/node-meta.json + hash: md5 + md5: cdacee46b20f5340f50bdfbd47d55dfb + size: 64 + params: + params.yaml: + grace_208_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/208/StructureOptimization/frames.traj + hash: md5 + md5: b1f85991d81c760b5d8718c33fa60809 + size: 367932 + - path: nodes/grace/208/StructureOptimization/node-meta.json + hash: md5 + md5: c242b7ec0dc9f49cbfc9b40367d4603d + size: 64 + - path: nodes/grace/208/StructureOptimization/plots.csv + hash: md5 + md5: 9332bf24e7e2be49921827727f9f9de4 + size: 3445 + initialize_LoadDataFile_253: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_253 + deps: + - path: dataset/Ru_Ni_dft_209.xyz + hash: md5 + md5: 6e0b9b254bbb8a873bbcf99762a916a8 + size: 8392 + params: + params.yaml: + initialize_LoadDataFile_253: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_253/node-meta.json + hash: md5 + md5: 3e39ee6bd729c51154771aef5a26c9e8 + size: 64 + grace_209_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_209_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_253/node-meta.json + hash: md5 + md5: 3e39ee6bd729c51154771aef5a26c9e8 + size: 64 + params: + params.yaml: + grace_209_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/209/StructureOptimization/frames.traj + hash: md5 + md5: be0d395aa06429c8a222e5e863e95ec8 + size: 870426 + - path: nodes/grace/209/StructureOptimization/node-meta.json + hash: md5 + md5: 01626afaab21b1b11f3a5098ed997e57 + size: 64 + - path: nodes/grace/209/StructureOptimization/plots.csv + hash: md5 + md5: 4ccd4302ea05407253be2f03985c8c39 + size: 8524 + initialize_LoadDataFile_17: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_17 + deps: + - path: dataset/Ru_Ni_dft_20.xyz + hash: md5 + md5: 419ead9e4c56ea714779bff4a59a457c + size: 4523 + params: + params.yaml: + initialize_LoadDataFile_17: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_17/node-meta.json + hash: md5 + md5: 2c4ecc51c9ed3b7abf827178b3399490 + size: 64 + grace_20_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_20_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_17/node-meta.json + hash: md5 + md5: 2c4ecc51c9ed3b7abf827178b3399490 + size: 64 + params: + params.yaml: + grace_20_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/20/StructureOptimization/frames.traj + hash: md5 + md5: a62d3b4bb18185fb10cbf2ebb4a482d6 + size: 87938 + - path: nodes/grace/20/StructureOptimization/node-meta.json + hash: md5 + md5: a160ce3c26f8ef36bcb19bd02fb499d7 + size: 64 + - path: nodes/grace/20/StructureOptimization/plots.csv + hash: md5 + md5: fff54a6afaa7472c416281de3ff82996 + size: 1507 + initialize_LoadDataFile_210: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_210 + deps: + - path: dataset/Ru_Ni_dft_210.xyz + hash: md5 + md5: 9e526f64ff2096cfd966ffb1ba500755 + size: 8606 + params: + params.yaml: + initialize_LoadDataFile_210: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_210/node-meta.json + hash: md5 + md5: 045096267cd8acc2ce8904a98ef7e5d8 + size: 64 + grace_210_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_210_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_210/node-meta.json + hash: md5 + md5: 045096267cd8acc2ce8904a98ef7e5d8 + size: 64 + params: + params.yaml: + grace_210_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/210/StructureOptimization/frames.traj + hash: md5 + md5: e9b8511321a978bcc3681f88b52e27a3 + size: 323984 + - path: nodes/grace/210/StructureOptimization/node-meta.json + hash: md5 + md5: 16c5956920a00095b9457f923a0526f8 + size: 64 + - path: nodes/grace/210/StructureOptimization/plots.csv + hash: md5 + md5: 4893eca0132adb4d7f38c28232a69c02 + size: 2978 + initialize_LoadDataFile_204: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_204 + deps: + - path: dataset/Ru_Ni_dft_211.xyz + hash: md5 + md5: d68b2b6e6d5208669066dbd87ac1a46d + size: 8183 + params: + params.yaml: + initialize_LoadDataFile_204: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_204/node-meta.json + hash: md5 + md5: 68adb881a27456e782651e516c866fbf + size: 64 + grace_211_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_211_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_204/node-meta.json + hash: md5 + md5: 68adb881a27456e782651e516c866fbf + size: 64 + params: + params.yaml: + grace_211_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/211/StructureOptimization/frames.traj + hash: md5 + md5: 3f1839c12662d2ec52268bbd51dc466d + size: 264603 + - path: nodes/grace/211/StructureOptimization/node-meta.json + hash: md5 + md5: 55c0b62740fa673b98bdf86add4b1451 + size: 64 + - path: nodes/grace/211/StructureOptimization/plots.csv + hash: md5 + md5: 8c1698b8f36fef97cdeb01e7f6394510 + size: 2526 + initialize_LoadDataFile_194: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_194 + deps: + - path: dataset/Ru_Ni_dft_212.xyz + hash: md5 + md5: b8370050997a98f89fd2740035cf0bc6 + size: 8290 + params: + params.yaml: + initialize_LoadDataFile_194: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_194/node-meta.json + hash: md5 + md5: 3c1081f6390ead5207e250cddc01caaf + size: 64 + grace_212_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_212_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_194/node-meta.json + hash: md5 + md5: 3c1081f6390ead5207e250cddc01caaf + size: 64 + params: + params.yaml: + grace_212_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/212/StructureOptimization/frames.traj + hash: md5 + md5: 58e45cfd08d79e72038f86aabb349c56 + size: 238089 + - path: nodes/grace/212/StructureOptimization/node-meta.json + hash: md5 + md5: 5a9b61361dfd9729f822c555d144ce25 + size: 64 + - path: nodes/grace/212/StructureOptimization/plots.csv + hash: md5 + md5: b4ba4130cacd86251284e8d83f9753da + size: 2225 + initialize_LoadDataFile_218: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_218 + deps: + - path: dataset/Ru_Ni_dft_213.xyz + hash: md5 + md5: 1a13fb774f7f9ead6c61a5789ed7f7c4 + size: 8615 + params: + params.yaml: + initialize_LoadDataFile_218: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_218/node-meta.json + hash: md5 + md5: ba1bac4105ae1e3f49187753fd8f41da + size: 64 + grace_213_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_213_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_218/node-meta.json + hash: md5 + md5: ba1bac4105ae1e3f49187753fd8f41da + size: 64 + params: + params.yaml: + grace_213_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/213/StructureOptimization/frames.traj + hash: md5 + md5: 89504e129fd31c85897eda66aa5a85b8 + size: 293861 + - path: nodes/grace/213/StructureOptimization/node-meta.json + hash: md5 + md5: 1e619a555d5b9745558b00c6ef442dff + size: 64 + - path: nodes/grace/213/StructureOptimization/plots.csv + hash: md5 + md5: 20748f11f170fec50fc42db4af5c8844 + size: 2698 + initialize_LoadDataFile_201: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_201 + deps: + - path: dataset/Ru_Ni_dft_214.xyz + hash: md5 + md5: 4c3a037ce0a3f6d8b7ec24be2f273358 + size: 8396 + params: + params.yaml: + initialize_LoadDataFile_201: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_201/node-meta.json + hash: md5 + md5: 219930bc6c10fa2a16b0a89de0d67602 + size: 64 + grace_214_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_214_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_201/node-meta.json + hash: md5 + md5: 219930bc6c10fa2a16b0a89de0d67602 + size: 64 + params: + params.yaml: + grace_214_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/214/StructureOptimization/frames.traj + hash: md5 + md5: 1deb6d15dd37095e5106e699be2dfaf8 + size: 870299 + - path: nodes/grace/214/StructureOptimization/node-meta.json + hash: md5 + md5: 89acf4d0ec8a3195dc98dbb5e685ac88 + size: 64 + - path: nodes/grace/214/StructureOptimization/plots.csv + hash: md5 + md5: 4d88d0a91049a28f8f6a10084eaef63b + size: 8527 + initialize_LoadDataFile_228: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_228 + deps: + - path: dataset/Ru_Ni_dft_215.xyz + hash: md5 + md5: d54eafe2e8b07f32e51eac6370915f28 + size: 8405 + params: + params.yaml: + initialize_LoadDataFile_228: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_228/node-meta.json + hash: md5 + md5: d65eb1837c4657f2121b243f82622d64 + size: 64 + grace_215_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_215_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_228/node-meta.json + hash: md5 + md5: d65eb1837c4657f2121b243f82622d64 + size: 64 + params: + params.yaml: + grace_215_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/215/StructureOptimization/frames.traj + hash: md5 + md5: f5a64cb6ee6cc940af8b83b957d353d4 + size: 291961 + - path: nodes/grace/215/StructureOptimization/node-meta.json + hash: md5 + md5: b286d68aa7d3b3df9e0ec0362994e894 + size: 64 + - path: nodes/grace/215/StructureOptimization/plots.csv + hash: md5 + md5: fe0e5a80bb8df3814869bc6b457b823b + size: 2722 + initialize_LoadDataFile_224: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_224 + deps: + - path: dataset/Ru_Ni_dft_216.xyz + hash: md5 + md5: 9262cde4225d8ce91ca2962fefc19a15 + size: 8712 + params: + params.yaml: + initialize_LoadDataFile_224: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_224/node-meta.json + hash: md5 + md5: 50fbdb6237107eaed59493ae9aacce91 + size: 64 + grace_216_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_216_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_224/node-meta.json + hash: md5 + md5: 50fbdb6237107eaed59493ae9aacce91 + size: 64 + params: + params.yaml: + grace_216_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/216/StructureOptimization/frames.traj + hash: md5 + md5: 2a61b3c150675b3b9c0cb4c642301b0a + size: 899073 + - path: nodes/grace/216/StructureOptimization/node-meta.json + hash: md5 + md5: c15d895a0315a10dda3d2273fe97104d + size: 64 + - path: nodes/grace/216/StructureOptimization/plots.csv + hash: md5 + md5: c161e7062dd05644cbe1e4c7bb7c8ac8 + size: 8534 + initialize_LoadDataFile_207: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_207 + deps: + - path: dataset/Ru_Ni_dft_217.xyz + hash: md5 + md5: 2da1868f4ab1e8eb6c5b3646266a7ee0 + size: 8511 + params: + params.yaml: + initialize_LoadDataFile_207: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_207/node-meta.json + hash: md5 + md5: 87baf32ef85017fcb0ab5302b1c8efc0 + size: 64 + grace_217_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_217_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_207/node-meta.json + hash: md5 + md5: 87baf32ef85017fcb0ab5302b1c8efc0 + size: 64 + params: + params.yaml: + grace_217_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/217/StructureOptimization/frames.traj + hash: md5 + md5: e8031b4c8c864ece43d74d66cc177122 + size: 316762 + - path: nodes/grace/217/StructureOptimization/node-meta.json + hash: md5 + md5: c7387602c777929e01246ba0ab5c078c + size: 64 + - path: nodes/grace/217/StructureOptimization/plots.csv + hash: md5 + md5: a678ada3c1f866cca7927bb03a18dbf0 + size: 2932 + initialize_LoadDataFile_219: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_219 + deps: + - path: dataset/Ru_Ni_dft_218.xyz + hash: md5 + md5: 83c721ac76480cb92ffb84c5f5c8a445 + size: 8720 + params: + params.yaml: + initialize_LoadDataFile_219: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_219/node-meta.json + hash: md5 + md5: 8133e5930b3dd35c6823d3e599aeb63a + size: 64 + grace_218_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_218_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_219/node-meta.json + hash: md5 + md5: 8133e5930b3dd35c6823d3e599aeb63a + size: 64 + params: + params.yaml: + grace_218_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/218/StructureOptimization/frames.traj + hash: md5 + md5: b1e7eaf9dc4749cf914ac34955437040 + size: 899780 + - path: nodes/grace/218/StructureOptimization/node-meta.json + hash: md5 + md5: aab2a6debfed5546538fbd160eeb4ce8 + size: 64 + - path: nodes/grace/218/StructureOptimization/plots.csv + hash: md5 + md5: 351888d24e798743d5f13ca0965e83e2 + size: 8585 + initialize_LoadDataFile_209: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_209 + deps: + - path: dataset/Ru_Ni_dft_219.xyz + hash: md5 + md5: 0d300b12d628374a74f0c43954b30a67 + size: 8605 + params: + params.yaml: + initialize_LoadDataFile_209: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_209/node-meta.json + hash: md5 + md5: d6e9a4de083bfa11a36f1c029e9c1b36 + size: 64 + grace_219_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_219_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_209/node-meta.json + hash: md5 + md5: d6e9a4de083bfa11a36f1c029e9c1b36 + size: 64 + params: + params.yaml: + grace_219_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/219/StructureOptimization/frames.traj + hash: md5 + md5: 5e61e0f9ee3fa08f8eefc291ca5e6225 + size: 419528 + - path: nodes/grace/219/StructureOptimization/node-meta.json + hash: md5 + md5: 378a44aa77b5c216abe3c0cfc266ea42 + size: 64 + - path: nodes/grace/219/StructureOptimization/plots.csv + hash: md5 + md5: 03bb985aa68a2d018b66a86d757e4dff + size: 3937 + initialize_LoadDataFile_19: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_19 + deps: + - path: dataset/Ru_Ni_dft_21.xyz + hash: md5 + md5: 0d9688f77f456c15b3429a07fb9644d3 + size: 4727 + params: + params.yaml: + initialize_LoadDataFile_19: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_19/node-meta.json + hash: md5 + md5: dc5ec098fcc234eb66a051a2092b82c3 + size: 64 + grace_21_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_21_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_19/node-meta.json + hash: md5 + md5: dc5ec098fcc234eb66a051a2092b82c3 + size: 64 + params: + params.yaml: + grace_21_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/21/StructureOptimization/frames.traj + hash: md5 + md5: c1da20f0f20fb9c957a0ca361935fc67 + size: 68017 + - path: nodes/grace/21/StructureOptimization/node-meta.json + hash: md5 + md5: fec4f56e0225eb6c3193950f89dac2be + size: 64 + - path: nodes/grace/21/StructureOptimization/plots.csv + hash: md5 + md5: db2feb7d62aebcd347c86752708dead1 + size: 1125 + initialize_LoadDataFile_206: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_206 + deps: + - path: dataset/Ru_Ni_dft_220.xyz + hash: md5 + md5: d6c2b21d89613962e78d9ccf513c8e6a + size: 8287 + params: + params.yaml: + initialize_LoadDataFile_206: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_206/node-meta.json + hash: md5 + md5: 42d77f30a8bfb154cba9ef3434b69fac + size: 64 + grace_220_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_220_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_206/node-meta.json + hash: md5 + md5: 42d77f30a8bfb154cba9ef3434b69fac + size: 64 + params: + params.yaml: + grace_220_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/220/StructureOptimization/frames.traj + hash: md5 + md5: e3368cd32cde038cdb24fa38d5ac38ca + size: 490406 + - path: nodes/grace/220/StructureOptimization/node-meta.json + hash: md5 + md5: c6678f0b5fd71ddfbe467d46c4b1fbb9 + size: 64 + - path: nodes/grace/220/StructureOptimization/plots.csv + hash: md5 + md5: 31f05f34bda217e535530b0501dda2de + size: 4766 + initialize_LoadDataFile_212: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_212 + deps: + - path: dataset/Ru_Ni_dft_221.xyz + hash: md5 + md5: 87f2c402ed10a70f8b9db6ff98bf6676 + size: 8297 + params: + params.yaml: + initialize_LoadDataFile_212: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_212/node-meta.json + hash: md5 + md5: a9927cad01a0b904b5258f85ed3c779e + size: 64 + grace_221_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_221_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_212/node-meta.json + hash: md5 + md5: a9927cad01a0b904b5258f85ed3c779e + size: 64 + params: + params.yaml: + grace_221_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/221/StructureOptimization/frames.traj + hash: md5 + md5: 1701c2e55d00304ee7b954cf2479c28f + size: 457190 + - path: nodes/grace/221/StructureOptimization/node-meta.json + hash: md5 + md5: 128bbedb999093dde04bc52dccd367df + size: 64 + - path: nodes/grace/221/StructureOptimization/plots.csv + hash: md5 + md5: e0fe5edad4dcb597211579f75d075bdd + size: 4438 + initialize_LoadDataFile_226: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_226 + deps: + - path: dataset/Ru_Ni_dft_222.xyz + hash: md5 + md5: 499ecb2e4ea7cd874ec41226cf589609 + size: 8495 + params: + params.yaml: + initialize_LoadDataFile_226: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_226/node-meta.json + hash: md5 + md5: a6cc77c3168c6ee4f946baa35cb9c3f0 + size: 64 + grace_222_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_222_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_226/node-meta.json + hash: md5 + md5: a6cc77c3168c6ee4f946baa35cb9c3f0 + size: 64 + params: + params.yaml: + grace_222_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/222/StructureOptimization/frames.traj + hash: md5 + md5: 05a48eebf03b2f02ed363c27ca087117 + size: 505311 + - path: nodes/grace/222/StructureOptimization/node-meta.json + hash: md5 + md5: 2ae822e9a308b36ccfae0e3721718311 + size: 64 + - path: nodes/grace/222/StructureOptimization/plots.csv + hash: md5 + md5: d3af57576663d2f3aba67cb639057eb8 + size: 4823 + initialize_LoadDataFile_213: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_213 + deps: + - path: dataset/Ru_Ni_dft_223.xyz + hash: md5 + md5: 5a507f9259da69a29c409d3a9eeae7a7 + size: 8507 + params: + params.yaml: + initialize_LoadDataFile_213: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_213/node-meta.json + hash: md5 + md5: affafae1729aaa308ba3551d31f9a9f1 + size: 64 + grace_223_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_223_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_213/node-meta.json + hash: md5 + md5: affafae1729aaa308ba3551d31f9a9f1 + size: 64 + params: + params.yaml: + grace_223_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/223/StructureOptimization/frames.traj + hash: md5 + md5: 0483c1cb9ab5be4813b57ab50a4420c0 + size: 579263 + - path: nodes/grace/223/StructureOptimization/node-meta.json + hash: md5 + md5: e5654775370cb50269dc0b933ebc0d24 + size: 64 + - path: nodes/grace/223/StructureOptimization/plots.csv + hash: md5 + md5: b4fcb1cc6a34667f93b237ee39d0fa11 + size: 5496 + initialize_LoadDataFile_214: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_214 + deps: + - path: dataset/Ru_Ni_dft_224.xyz + hash: md5 + md5: 30d4be046d33a965abd7a13e57910413 + size: 8408 + params: + params.yaml: + initialize_LoadDataFile_214: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_214/node-meta.json + hash: md5 + md5: d80693d8e0f63db6e56e4fc5ad451421 + size: 64 + grace_224_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_224_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_214/node-meta.json + hash: md5 + md5: d80693d8e0f63db6e56e4fc5ad451421 + size: 64 + params: + params.yaml: + grace_224_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/224/StructureOptimization/frames.traj + hash: md5 + md5: 6bd014001343627478760f1efeeb8dcb + size: 513455 + - path: nodes/grace/224/StructureOptimization/node-meta.json + hash: md5 + md5: c0246f1fe2948fd684af10e0d6809c0e + size: 64 + - path: nodes/grace/224/StructureOptimization/plots.csv + hash: md5 + md5: 43804e3c4890c24aaae7515bdb62bc40 + size: 4922 + initialize_LoadDataFile_227: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_227 + deps: + - path: dataset/Ru_Ni_dft_225.xyz + hash: md5 + md5: 19ccd20067bc4c40307efcaa1c0ba345 + size: 8617 + params: + params.yaml: + initialize_LoadDataFile_227: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_227/node-meta.json + hash: md5 + md5: b3dea5e2106d6d64048dd5cd02f54903 + size: 64 + grace_225_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_225_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_227/node-meta.json + hash: md5 + md5: b3dea5e2106d6d64048dd5cd02f54903 + size: 64 + params: + params.yaml: + grace_225_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/225/StructureOptimization/frames.traj + hash: md5 + md5: fc849c773acee47853d271dcaf69d2e6 + size: 289646 + - path: nodes/grace/225/StructureOptimization/node-meta.json + hash: md5 + md5: 0eaab5d1ffed78226f27d65b26251d83 + size: 64 + - path: nodes/grace/225/StructureOptimization/plots.csv + hash: md5 + md5: ea57d6a22b3a7d177f28c56ece8a9f4e + size: 2649 + initialize_LoadDataFile_221: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_221 + deps: + - path: dataset/Ru_Ni_dft_226.xyz + hash: md5 + md5: d0ad2c9fe2030bdca8fc8001423b93a5 + size: 8184 + params: + params.yaml: + initialize_LoadDataFile_221: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_221/node-meta.json + hash: md5 + md5: 624d4e7b8fba7483a1553a3b0dda7576 + size: 64 + grace_226_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_226_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_221/node-meta.json + hash: md5 + md5: 624d4e7b8fba7483a1553a3b0dda7576 + size: 64 + params: + params.yaml: + grace_226_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/226/StructureOptimization/frames.traj + hash: md5 + md5: 3d88c5802f82c9d5bd78edb8f45ef09c + size: 194000 + - path: nodes/grace/226/StructureOptimization/node-meta.json + hash: md5 + md5: ebca2fea3ceb0d7804824f37a8f925cf + size: 64 + - path: nodes/grace/226/StructureOptimization/plots.csv + hash: md5 + md5: e26b2e1c6d43a2aabd50f7089e842ff1 + size: 1813 + initialize_LoadDataFile_238: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_238 + deps: + - path: dataset/Ru_Ni_dft_227.xyz + hash: md5 + md5: 1bba0988b7b75ab4f1723a8806520c98 + size: 8292 + params: + params.yaml: + initialize_LoadDataFile_238: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_238/node-meta.json + hash: md5 + md5: f225a4aa9f9a5d705fb0e22f8d13757e + size: 64 + grace_227_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_227_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_238/node-meta.json + hash: md5 + md5: f225a4aa9f9a5d705fb0e22f8d13757e + size: 64 + params: + params.yaml: + grace_227_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/227/StructureOptimization/frames.traj + hash: md5 + md5: 35a01d712ade732f374e003be97c9e8a + size: 280178 + - path: nodes/grace/227/StructureOptimization/node-meta.json + hash: md5 + md5: e8100741ef68910a839e1f024c265595 + size: 64 + - path: nodes/grace/227/StructureOptimization/plots.csv + hash: md5 + md5: 39a0be354fe07196d8b75ff03a00ea89 + size: 2646 + initialize_LoadDataFile_232: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_232 + deps: + - path: dataset/Ru_Ni_dft_228.xyz + hash: md5 + md5: c2f25573019b641a88dfe7e0eb5c5113 + size: 8503 + params: + params.yaml: + initialize_LoadDataFile_232: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_232/node-meta.json + hash: md5 + md5: d96ea53340663e7380c1e68ad30be85e + size: 64 + grace_228_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_228_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_232/node-meta.json + hash: md5 + md5: d96ea53340663e7380c1e68ad30be85e + size: 64 + params: + params.yaml: + grace_228_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/228/StructureOptimization/frames.traj + hash: md5 + md5: 2d52119a4b672520ec84c489e12627c1 + size: 234665 + - path: nodes/grace/228/StructureOptimization/node-meta.json + hash: md5 + md5: bb6a1fc7f2f76f039943e415d05a907b + size: 64 + - path: nodes/grace/228/StructureOptimization/plots.csv + hash: md5 + md5: d8c5287aa6b66d7cf6b698bbf7de77bd + size: 2136 + initialize_LoadDataFile_222: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_222 + deps: + - path: dataset/Ru_Ni_dft_229.xyz + hash: md5 + md5: 0851aedcf309a5a31c540ad273bb5270 + size: 8603 + params: + params.yaml: + initialize_LoadDataFile_222: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_222/node-meta.json + hash: md5 + md5: 070c78528405003b2b344d34e1d72ac2 + size: 64 + grace_229_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_229_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_222/node-meta.json + hash: md5 + md5: 070c78528405003b2b344d34e1d72ac2 + size: 64 + params: + params.yaml: + grace_229_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/229/StructureOptimization/frames.traj + hash: md5 + md5: 914c2e216068187cf73b65ca300933b9 + size: 293578 + - path: nodes/grace/229/StructureOptimization/node-meta.json + hash: md5 + md5: 948704fb68dc50a36e4d5701f8a817fa + size: 64 + - path: nodes/grace/229/StructureOptimization/plots.csv + hash: md5 + md5: 040a5ca7ca5ec7731c9464a0d86d3de4 + size: 2692 + initialize_LoadDataFile_24: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_24 + deps: + - path: dataset/Ru_Ni_dft_22.xyz + hash: md5 + md5: 8115a8071894a60da7f7a8c67f04471f + size: 4937 + params: + params.yaml: + initialize_LoadDataFile_24: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_24/node-meta.json + hash: md5 + md5: 9b96e25f40addb9e709867dfc803c49b + size: 64 + grace_22_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_22_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_24/node-meta.json + hash: md5 + md5: 9b96e25f40addb9e709867dfc803c49b + size: 64 + params: + params.yaml: + grace_22_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/22/StructureOptimization/frames.traj + hash: md5 + md5: f621961712caefeea303c879a23e3a08 + size: 146251 + - path: nodes/grace/22/StructureOptimization/node-meta.json + hash: md5 + md5: 96c9a244c1aeeef98dd92dc1bd5e43a2 + size: 64 + - path: nodes/grace/22/StructureOptimization/plots.csv + hash: md5 + md5: 59d63d7ff189a93517a17674b9eadf2b + size: 2105 + initialize_LoadDataFile_225: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_225 + deps: + - path: dataset/Ru_Ni_dft_230.xyz + hash: md5 + md5: 7a131feaf51134b732c2f813913d163e + size: 8405 + params: + params.yaml: + initialize_LoadDataFile_225: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_225/node-meta.json + hash: md5 + md5: f94927b647e93cb1e3632dffea4241f9 + size: 64 + grace_230_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_230_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_225/node-meta.json + hash: md5 + md5: f94927b647e93cb1e3632dffea4241f9 + size: 64 + params: + params.yaml: + grace_230_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/230/StructureOptimization/frames.traj + hash: md5 + md5: 2e844515b36e72d94f959ca8971b74fc + size: 249405 + - path: nodes/grace/230/StructureOptimization/node-meta.json + hash: md5 + md5: 659bac210bf12b37e92f2e0eedbb4e6d + size: 64 + - path: nodes/grace/230/StructureOptimization/plots.csv + hash: md5 + md5: f8ff4e6c206999b5f384bf364cea9fc3 + size: 2301 + initialize_LoadDataFile_234: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_234 + deps: + - path: dataset/Ru_Ni_dft_231.xyz + hash: md5 + md5: 162bd252a669ec96e3263c74863a907e + size: 8502 + params: + params.yaml: + initialize_LoadDataFile_234: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_234/node-meta.json + hash: md5 + md5: fbc225a609dc5c84707e30443256c6f1 + size: 64 + grace_231_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_231_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_234/node-meta.json + hash: md5 + md5: fbc225a609dc5c84707e30443256c6f1 + size: 64 + params: + params.yaml: + grace_231_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/231/StructureOptimization/frames.traj + hash: md5 + md5: 1c3d114b42c28aba070a6ace87f92039 + size: 879809 + - path: nodes/grace/231/StructureOptimization/node-meta.json + hash: md5 + md5: 797fe3900cafd54fd2fe1b1203232a2a + size: 64 + - path: nodes/grace/231/StructureOptimization/plots.csv + hash: md5 + md5: 97055e889de5a05f21d41f0679c11ee8 + size: 8622 + initialize_LoadDataFile_229: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_229 + deps: + - path: dataset/Ru_Ni_dft_232.xyz + hash: md5 + md5: 910474ee74be9c15c69c91eebfed17a1 + size: 8398 + params: + params.yaml: + initialize_LoadDataFile_229: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_229/node-meta.json + hash: md5 + md5: 7715e204f75cd4c9472cda213085ec8a + size: 64 + grace_232_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_232_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_229/node-meta.json + hash: md5 + md5: 7715e204f75cd4c9472cda213085ec8a + size: 64 + params: + params.yaml: + grace_232_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/232/StructureOptimization/frames.traj + hash: md5 + md5: 9398d9fe37937156787577a9d39e6d60 + size: 270468 + - path: nodes/grace/232/StructureOptimization/node-meta.json + hash: md5 + md5: aa8fea67fe192729a95a0a6f90608584 + size: 64 + - path: nodes/grace/232/StructureOptimization/plots.csv + hash: md5 + md5: 92874144e0b0ada552cbb7211c97fc7f + size: 2528 + initialize_LoadDataFile_230: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_230 + deps: + - path: dataset/Ru_Ni_dft_233.xyz + hash: md5 + md5: fa5c7fee7f0c037936ac8d3e0bccae85 + size: 8720 + params: + params.yaml: + initialize_LoadDataFile_230: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_230/node-meta.json + hash: md5 + md5: c2231a09a555b6886bc6393a3c46276a + size: 64 + grace_233_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_233_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_230/node-meta.json + hash: md5 + md5: c2231a09a555b6886bc6393a3c46276a + size: 64 + params: + params.yaml: + grace_233_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/233/StructureOptimization/frames.traj + hash: md5 + md5: 5b431e41aaf9cde8d021e57533dcb5aa + size: 900030 + - path: nodes/grace/233/StructureOptimization/node-meta.json + hash: md5 + md5: 2ca80a967429903b95b63b502e464ffc + size: 64 + - path: nodes/grace/233/StructureOptimization/plots.csv + hash: md5 + md5: fa7f38ff06efa69802a63e190949c2d7 + size: 8586 + initialize_LoadDataFile_223: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_223 + deps: + - path: dataset/Ru_Ni_dft_234.xyz + hash: md5 + md5: b515a12ddf845c04c20ed648b953a9d7 + size: 8605 + params: + params.yaml: + initialize_LoadDataFile_223: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_223/node-meta.json + hash: md5 + md5: 8124e42730585d4d4e90b3099f0ef994 + size: 64 + grace_234_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_234_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_223/node-meta.json + hash: md5 + md5: 8124e42730585d4d4e90b3099f0ef994 + size: 64 + params: + params.yaml: + grace_234_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/234/StructureOptimization/frames.traj + hash: md5 + md5: df63915b987b7887240c77d84f16982f + size: 367473 + - path: nodes/grace/234/StructureOptimization/node-meta.json + hash: md5 + md5: aa965d408dbd7740e09a82c6edf0f8a8 + size: 64 + - path: nodes/grace/234/StructureOptimization/plots.csv + hash: md5 + md5: 0532e16ab7401ad034f47fc9d55fdff3 + size: 3421 + initialize_LoadDataFile_246: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_246 + deps: + - path: dataset/Ru_Ni_dft_235.xyz + hash: md5 + md5: 3ad913d2616af4bf3f77f8ed73f09c7b + size: 8299 + params: + params.yaml: + initialize_LoadDataFile_246: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_246/node-meta.json + hash: md5 + md5: 5c241d6db59e1687a09fb182f26c7dca + size: 64 + grace_235_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_235_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_246/node-meta.json + hash: md5 + md5: 5c241d6db59e1687a09fb182f26c7dca + size: 64 + params: + params.yaml: + grace_235_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/235/StructureOptimization/frames.traj + hash: md5 + md5: c49192777dd5b8c94c05296095a5f6d7 + size: 861089 + - path: nodes/grace/235/StructureOptimization/node-meta.json + hash: md5 + md5: 5d3972c13f4548f7b7b70c0bb94b1675 + size: 64 + - path: nodes/grace/235/StructureOptimization/plots.csv + hash: md5 + md5: a95367d3f47f0bd9733e817dd48f90ec + size: 8432 + initialize_LoadDataFile_241: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_241 + deps: + - path: dataset/Ru_Ni_dft_236.xyz + hash: md5 + md5: dbeddea20fd387e675c2788d7e202bca + size: 8500 + params: + params.yaml: + initialize_LoadDataFile_241: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_241/node-meta.json + hash: md5 + md5: f896e809f2210e4f2c7dbec4ab6aedb1 + size: 64 + grace_236_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_236_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_241/node-meta.json + hash: md5 + md5: f896e809f2210e4f2c7dbec4ab6aedb1 + size: 64 + params: + params.yaml: + grace_236_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/236/StructureOptimization/frames.traj + hash: md5 + md5: db15d53b7f6ceb5706aa65e48d93dd18 + size: 372177 + - path: nodes/grace/236/StructureOptimization/node-meta.json + hash: md5 + md5: 5b1d9a4263e5072fcdfa5df5a34e5bb2 + size: 64 + - path: nodes/grace/236/StructureOptimization/plots.csv + hash: md5 + md5: ba32b5b6174607c141e5f2c9eb5ec786 + size: 3491 + initialize_LoadDataFile_235: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_235 + deps: + - path: dataset/Ru_Ni_dft_237.xyz + hash: md5 + md5: 7e46de2d2b612a133673af690eb91304 + size: 8502 + params: + params.yaml: + initialize_LoadDataFile_235: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_235/node-meta.json + hash: md5 + md5: 6c604760c9849078faae440a594992e3 + size: 64 + grace_237_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_237_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_235/node-meta.json + hash: md5 + md5: 6c604760c9849078faae440a594992e3 + size: 64 + params: + params.yaml: + grace_237_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/237/StructureOptimization/frames.traj + hash: md5 + md5: 6d14474590ca3e1f1977f1c4a5066be4 + size: 294931 + - path: nodes/grace/237/StructureOptimization/node-meta.json + hash: md5 + md5: 95c4aba2b5c5cbf632bc5dad529a396d + size: 64 + - path: nodes/grace/237/StructureOptimization/plots.csv + hash: md5 + md5: 29fd6f50992d91b2ca4619b55dd44d56 + size: 2738 + initialize_LoadDataFile_245: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_245 + deps: + - path: dataset/Ru_Ni_dft_238.xyz + hash: md5 + md5: 573a733474610f51d7d3495ab7f97733 + size: 8396 + params: + params.yaml: + initialize_LoadDataFile_245: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_245/node-meta.json + hash: md5 + md5: 0abd8d6a142f61cf028a9e260ed5a7a3 + size: 64 + grace_238_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_238_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_245/node-meta.json + hash: md5 + md5: 0abd8d6a142f61cf028a9e260ed5a7a3 + size: 64 + params: + params.yaml: + grace_238_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/238/StructureOptimization/frames.traj + hash: md5 + md5: cbc2473f5b883b1f7093e40f74929732 + size: 304345 + - path: nodes/grace/238/StructureOptimization/node-meta.json + hash: md5 + md5: 35a63b0de3a1d2e85c6d7d6f11beb6e5 + size: 64 + - path: nodes/grace/238/StructureOptimization/plots.csv + hash: md5 + md5: 62f45adff535c0a96bb65897d3591d11 + size: 2860 + initialize_LoadDataFile_236: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_236 + deps: + - path: dataset/Ru_Ni_dft_239.xyz + hash: md5 + md5: ddf4b83be8779bf7db011253b7efc626 + size: 8614 + params: + params.yaml: + initialize_LoadDataFile_236: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_236/node-meta.json + hash: md5 + md5: c489fd63994841e7f0ae69442aea1280 + size: 64 + grace_239_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_239_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_236/node-meta.json + hash: md5 + md5: c489fd63994841e7f0ae69442aea1280 + size: 64 + params: + params.yaml: + grace_239_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/239/StructureOptimization/frames.traj + hash: md5 + md5: b5366087f96aa3db917c4ba376fe0d4a + size: 372156 + - path: nodes/grace/239/StructureOptimization/node-meta.json + hash: md5 + md5: 996d58a1d89520cdfd95b35282f47e65 + size: 64 + - path: nodes/grace/239/StructureOptimization/plots.csv + hash: md5 + md5: 6a70567dd08b71d0b40ce535dcd61c17 + size: 3454 + initialize_LoadDataFile_23: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_23 + deps: + - path: dataset/Ru_Ni_dft_23.xyz + hash: md5 + md5: e6c24aef3a3650b91f2153d075d8786a + size: 4828 + params: + params.yaml: + initialize_LoadDataFile_23: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_23/node-meta.json + hash: md5 + md5: 89fa7872b48d35c334de09b2b7538b3e + size: 64 + grace_23_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_23_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_23/node-meta.json + hash: md5 + md5: 89fa7872b48d35c334de09b2b7538b3e + size: 64 + params: + params.yaml: + grace_23_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/23/StructureOptimization/frames.traj + hash: md5 + md5: 18669ee0c78319426fb552792007a3e1 + size: 133356 + - path: nodes/grace/23/StructureOptimization/node-meta.json + hash: md5 + md5: 3c152f1aa2747490518ec1feeabf6952 + size: 64 + - path: nodes/grace/23/StructureOptimization/plots.csv + hash: md5 + md5: 1faf367426c9ee94484f5bc2d135e27c + size: 1939 + initialize_LoadDataFile_242: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_242 + deps: + - path: dataset/Ru_Ni_dft_240.xyz + hash: md5 + md5: ece100e8cb9f5956254e25de51f25ba6 + size: 8394 + params: + params.yaml: + initialize_LoadDataFile_242: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_242/node-meta.json + hash: md5 + md5: e8f3c4ef2ec1fa7167f42b97ba577adb + size: 64 + grace_240_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_240_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_242/node-meta.json + hash: md5 + md5: e8f3c4ef2ec1fa7167f42b97ba577adb + size: 64 + params: + params.yaml: + grace_240_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/240/StructureOptimization/frames.traj + hash: md5 + md5: 9eef0fb321a5d2637f591c97925df8e0 + size: 385247 + - path: nodes/grace/240/StructureOptimization/node-meta.json + hash: md5 + md5: 19ef117f90ff33bd5cbfdd1a5ff54579 + size: 64 + - path: nodes/grace/240/StructureOptimization/plots.csv + hash: md5 + md5: 57a451a403a11db5a962b0e84086d534 + size: 3648 + initialize_LoadDataFile_233: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_233 + deps: + - path: dataset/Ru_Ni_dft_241.xyz + hash: md5 + md5: 98c77e419b21206e9cbdcc436965a2ee + size: 8182 + params: + params.yaml: + initialize_LoadDataFile_233: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_233/node-meta.json + hash: md5 + md5: cc11ca2e556bf5c6ad6142a363d7d85c + size: 64 + grace_241_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_241_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_233/node-meta.json + hash: md5 + md5: cc11ca2e556bf5c6ad6142a363d7d85c + size: 64 + params: + params.yaml: + grace_241_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/241/StructureOptimization/frames.traj + hash: md5 + md5: ba4ca548680842a63763c3b1c6d30b25 + size: 175607 + - path: nodes/grace/241/StructureOptimization/node-meta.json + hash: md5 + md5: dd6d9c56f1d7a82f8fa5db7e5e228827 + size: 64 + - path: nodes/grace/241/StructureOptimization/plots.csv + hash: md5 + md5: 38aaaf2018c09fdd392c6b680a1be12c + size: 1762 + initialize_LoadDataFile_231: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_231 + deps: + - path: dataset/Ru_Ni_dft_242.xyz + hash: md5 + md5: ddd5baaa0443faaa24d6bbe532b25b93 + size: 8300 + params: + params.yaml: + initialize_LoadDataFile_231: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_231/node-meta.json + hash: md5 + md5: 31bf7911e2e032a40fc3b5cba7a94b24 + size: 64 + grace_242_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_242_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_231/node-meta.json + hash: md5 + md5: 31bf7911e2e032a40fc3b5cba7a94b24 + size: 64 + params: + params.yaml: + grace_242_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/242/StructureOptimization/frames.traj + hash: md5 + md5: a993204f9191b1ca43a011b6e9a69fb2 + size: 242557 + - path: nodes/grace/242/StructureOptimization/node-meta.json + hash: md5 + md5: b81a060f97e13f785d32908c21f6b36f + size: 64 + - path: nodes/grace/242/StructureOptimization/plots.csv + hash: md5 + md5: 5283231cf2623fcd5d369768b2979eb8 + size: 2269 + initialize_LoadDataFile_240: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_240 + deps: + - path: dataset/Ru_Ni_dft_243.xyz + hash: md5 + md5: e693221cdebe5888f627fd04e895f057 + size: 8497 + params: + params.yaml: + initialize_LoadDataFile_240: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_240/node-meta.json + hash: md5 + md5: 77773163e3cdda36cd6d459981d73cf2 + size: 64 + grace_243_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_243_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_240/node-meta.json + hash: md5 + md5: 77773163e3cdda36cd6d459981d73cf2 + size: 64 + params: + params.yaml: + grace_243_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/243/StructureOptimization/frames.traj + hash: md5 + md5: ac6e4ae528a4d0dc7cba5c4c7d5c91d6 + size: 230339 + - path: nodes/grace/243/StructureOptimization/node-meta.json + hash: md5 + md5: 27fef18da66a1560d48e7897b1a994b6 + size: 64 + - path: nodes/grace/243/StructureOptimization/plots.csv + hash: md5 + md5: 56362453e44c6729b80c18c92e4ba450 + size: 2111 + initialize_LoadDataFile_243: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_243 + deps: + - path: dataset/Ru_Ni_dft_244.xyz + hash: md5 + md5: e5ef4be28c889c50b512e8a4d53a73e8 + size: 8614 + params: + params.yaml: + initialize_LoadDataFile_243: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_243/node-meta.json + hash: md5 + md5: f09ba4ee28c3759d04ab708504d30fb3 + size: 64 + grace_244_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_244_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_243/node-meta.json + hash: md5 + md5: f09ba4ee28c3759d04ab708504d30fb3 + size: 64 + params: + params.yaml: + grace_244_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/244/StructureOptimization/frames.traj + hash: md5 + md5: e9698378f3a139f70bcfb34dad01aeaf + size: 372195 + - path: nodes/grace/244/StructureOptimization/node-meta.json + hash: md5 + md5: 1e9169ec8167711068d4e97b22a9c9b5 + size: 64 + - path: nodes/grace/244/StructureOptimization/plots.csv + hash: md5 + md5: 2dac5593e14e76c5bd91b6a60636a474 + size: 3454 + initialize_LoadDataFile_239: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_239 + deps: + - path: dataset/Ru_Ni_dft_245.xyz + hash: md5 + md5: 2cb9b0e56836925b07474206fe8fadfa + size: 8397 + params: + params.yaml: + initialize_LoadDataFile_239: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_239/node-meta.json + hash: md5 + md5: c60b4cb9008df719b0be454c930c3b91 + size: 64 + grace_245_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_245_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_239/node-meta.json + hash: md5 + md5: c60b4cb9008df719b0be454c930c3b91 + size: 64 + params: + params.yaml: + grace_245_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/245/StructureOptimization/frames.traj + hash: md5 + md5: a8b6e5a96f2f0ba1a49cc2217da9bf85 + size: 223641 + - path: nodes/grace/245/StructureOptimization/node-meta.json + hash: md5 + md5: 87b09b2c2ff3136a6c80ba5f50455fc3 + size: 64 + - path: nodes/grace/245/StructureOptimization/plots.csv + hash: md5 + md5: 365f82f14fe6c764d64854d7f543a1b3 + size: 2060 + initialize_LoadDataFile_244: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_244 + deps: + - path: dataset/Ru_Ni_dft_246.xyz + hash: md5 + md5: ef4d2a281dea7f32ccb7427c5d09ca52 + size: 8397 + params: + params.yaml: + initialize_LoadDataFile_244: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_244/node-meta.json + hash: md5 + md5: e6e1bdce9bf6f9e27fdf2e1504dab931 + size: 64 + grace_246_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_246_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_244/node-meta.json + hash: md5 + md5: e6e1bdce9bf6f9e27fdf2e1504dab931 + size: 64 + params: + params.yaml: + grace_246_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/246/StructureOptimization/frames.traj + hash: md5 + md5: fc7f6be1f4261cbc5b4b804f152a03cf + size: 253337 + - path: nodes/grace/246/StructureOptimization/node-meta.json + hash: md5 + md5: 62d05a9133f56ad3ffa2b5a71bc68416 + size: 64 + - path: nodes/grace/246/StructureOptimization/plots.csv + hash: md5 + md5: 7eb04f2afaadcc5d93390fe07b206ef7 + size: 2359 + initialize_LoadDataFile_252: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_252 + deps: + - path: dataset/Ru_Ni_dft_247.xyz + hash: md5 + md5: c4335840d283bf945b6325ca493c87d3 + size: 8617 + params: + params.yaml: + initialize_LoadDataFile_252: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_252/node-meta.json + hash: md5 + md5: 99aea4151be6a2879458fc5dd7504f91 + size: 64 + grace_247_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_247_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_252/node-meta.json + hash: md5 + md5: 99aea4151be6a2879458fc5dd7504f91 + size: 64 + params: + params.yaml: + grace_247_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/247/StructureOptimization/frames.traj + hash: md5 + md5: 6fe47e3dd2acaea8830e901a0e5ba47f + size: 546240 + - path: nodes/grace/247/StructureOptimization/node-meta.json + hash: md5 + md5: c43066e1db2577b10f3630ba8ca8a597 + size: 64 + - path: nodes/grace/247/StructureOptimization/plots.csv + hash: md5 + md5: 87e225821264eefc587102839b823e15 + size: 5165 + initialize_LoadDataFile_272: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_272 + deps: + - path: dataset/Ru_Ni_dft_248.xyz + hash: md5 + md5: 5ddf6c64732271edd47c3164fb3a9dbc + size: 8301 + params: + params.yaml: + initialize_LoadDataFile_272: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_272/node-meta.json + hash: md5 + md5: 83d8e61b73b3512b2a278f39c08299dc + size: 64 + grace_248_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_248_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_272/node-meta.json + hash: md5 + md5: 83d8e61b73b3512b2a278f39c08299dc + size: 64 + params: + params.yaml: + grace_248_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/248/StructureOptimization/frames.traj + hash: md5 + md5: 6e327d78511f9435c1787d1dffc803b6 + size: 490805 + - path: nodes/grace/248/StructureOptimization/node-meta.json + hash: md5 + md5: 2a7be9f71a4eecdb3e4970494223f671 + size: 64 + - path: nodes/grace/248/StructureOptimization/plots.csv + hash: md5 + md5: 8b248c0bdae846db010b783245c42b5a + size: 4770 + initialize_LoadDataFile_237: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_237 + deps: + - path: dataset/Ru_Ni_dft_249.xyz + hash: md5 + md5: e72057db079e9136b879e412d088bcb8 + size: 8497 + params: + params.yaml: + initialize_LoadDataFile_237: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_237/node-meta.json + hash: md5 + md5: f438f280fff298d799741698267afdcf + size: 64 + grace_249_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_249_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_237/node-meta.json + hash: md5 + md5: f438f280fff298d799741698267afdcf + size: 64 + params: + params.yaml: + grace_249_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/249/StructureOptimization/frames.traj + hash: md5 + md5: 90361f1183da1da7f5ce25515d699632 + size: 269116 + - path: nodes/grace/249/StructureOptimization/node-meta.json + hash: md5 + md5: a67ad12a89efd99f5d53562b468e9c7c + size: 64 + - path: nodes/grace/249/StructureOptimization/plots.csv + hash: md5 + md5: 3f21ce6876754f4cf6381cf6e2daa9a0 + size: 2478 + initialize_LoadDataFile_21: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_21 + deps: + - path: dataset/Ru_Ni_dft_24.xyz + hash: md5 + md5: 64d2617b0a9d3407836a300e6b1211eb + size: 4741 + params: + params.yaml: + initialize_LoadDataFile_21: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_21/node-meta.json + hash: md5 + md5: 21259eddae18268ade2947b14eec9f14 + size: 64 + grace_24_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_24_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_21/node-meta.json + hash: md5 + md5: 21259eddae18268ade2947b14eec9f14 + size: 64 + params: + params.yaml: + grace_24_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/24/StructureOptimization/frames.traj + hash: md5 + md5: 5d806481506a9c691ea08e1c0cd380cd + size: 136730 + - path: nodes/grace/24/StructureOptimization/node-meta.json + hash: md5 + md5: cd8601fa39effc694a1a0a5ad61f5918 + size: 64 + - path: nodes/grace/24/StructureOptimization/plots.csv + hash: md5 + md5: 36e04f369e2ab36f9951b784ecf41254 + size: 2019 + initialize_LoadDataFile_247: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_247 + deps: + - path: dataset/Ru_Ni_dft_250.xyz + hash: md5 + md5: 6af1a14fab01df661bae61926bd6de48 + size: 8512 + params: + params.yaml: + initialize_LoadDataFile_247: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_247/node-meta.json + hash: md5 + md5: 1b1fb84429e638455118e6df9a75aadf + size: 64 + grace_250_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_250_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_247/node-meta.json + hash: md5 + md5: 1b1fb84429e638455118e6df9a75aadf + size: 64 + params: + params.yaml: + grace_250_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/250/StructureOptimization/frames.traj + hash: md5 + md5: a1ee25276e6483e5b532defab2449c98 + size: 269279 + - path: nodes/grace/250/StructureOptimization/node-meta.json + hash: md5 + md5: 70cd0a18d10d12d5aed80e548d343cba + size: 64 + - path: nodes/grace/250/StructureOptimization/plots.csv + hash: md5 + md5: ab90e58398a670aad47d05e9a99797a3 + size: 2468 + initialize_LoadDataFile_259: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_259 + deps: + - path: dataset/Ru_Ni_dft_251.xyz + hash: md5 + md5: cdd4e5254610b03034aba338589007a7 + size: 8407 + params: + params.yaml: + initialize_LoadDataFile_259: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_259/node-meta.json + hash: md5 + md5: 4385766252e6c82c4b2edad435a9d18f + size: 64 + grace_251_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_251_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_259/node-meta.json + hash: md5 + md5: 4385766252e6c82c4b2edad435a9d18f + size: 64 + params: + params.yaml: + grace_251_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/251/StructureOptimization/frames.traj + hash: md5 + md5: f4099bcc7871df00090e0877e22c367a + size: 240920 + - path: nodes/grace/251/StructureOptimization/node-meta.json + hash: md5 + md5: 9e60c01255c14b79492579cd0962edc7 + size: 64 + - path: nodes/grace/251/StructureOptimization/plots.csv + hash: md5 + md5: 5ff2b8418e9cddd488449c576909d13b + size: 2206 + initialize_LoadDataFile_251: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_251 + deps: + - path: dataset/Ru_Ni_dft_252.xyz + hash: md5 + md5: 3660722cefea65dfa3f21cae0e0124b5 + size: 8612 + params: + params.yaml: + initialize_LoadDataFile_251: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_251/node-meta.json + hash: md5 + md5: 07fd956243ffaa4fde26fa808bddf077 + size: 64 + grace_252_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_252_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_251/node-meta.json + hash: md5 + md5: 07fd956243ffaa4fde26fa808bddf077 + size: 64 + params: + params.yaml: + grace_252_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/252/StructureOptimization/frames.traj + hash: md5 + md5: 45750582c3791818b96a39cb467801b2 + size: 289533 + - path: nodes/grace/252/StructureOptimization/node-meta.json + hash: md5 + md5: 8fbdad05316731b03189ee10a558f40b + size: 64 + - path: nodes/grace/252/StructureOptimization/plots.csv + hash: md5 + md5: 9c2ea8a5d8ee78d1e2848bc27eabefab + size: 2653 + initialize_LoadDataFile_248: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_248 + deps: + - path: dataset/Ru_Ni_dft_253.xyz + hash: md5 + md5: bd7822ec9013c52e2594571a87767d0c + size: 8394 + params: + params.yaml: + initialize_LoadDataFile_248: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_248/node-meta.json + hash: md5 + md5: b2332d88d63d78c2ec48a4dc6fe1b10f + size: 64 + grace_253_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_253_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_248/node-meta.json + hash: md5 + md5: b2332d88d63d78c2ec48a4dc6fe1b10f + size: 64 + params: + params.yaml: + grace_253_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/253/StructureOptimization/frames.traj + hash: md5 + md5: 0887ce9bc459c33e30ebb0a347c2cf7c + size: 249130 + - path: nodes/grace/253/StructureOptimization/node-meta.json + hash: md5 + md5: 791ced43796bf91b3e499df47ce89776 + size: 64 + - path: nodes/grace/253/StructureOptimization/plots.csv + hash: md5 + md5: 599d945087a7cc7bbbdabfa22893efb6 + size: 2310 + initialize_LoadDataFile_249: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_249 + deps: + - path: dataset/Ru_Ni_dft_254.xyz + hash: md5 + md5: 54111354ee414bb96d79ee3194c5b6e4 + size: 8189 + params: + params.yaml: + initialize_LoadDataFile_249: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_249/node-meta.json + hash: md5 + md5: d5b15a43a669b2f46768fba54bdbcc1f + size: 64 + grace_254_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_254_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_249/node-meta.json + hash: md5 + md5: d5b15a43a669b2f46768fba54bdbcc1f + size: 64 + params: + params.yaml: + grace_254_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/254/StructureOptimization/frames.traj + hash: md5 + md5: c1a2f109ff8a31b89b2cca91e1c175f8 + size: 175696 + - path: nodes/grace/254/StructureOptimization/node-meta.json + hash: md5 + md5: 8987f15d186ea3b9cf9107485f7cec23 + size: 64 + - path: nodes/grace/254/StructureOptimization/plots.csv + hash: md5 + md5: dea53ff846d2f0efca4307ce660242c7 + size: 1763 + initialize_LoadDataFile_256: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_256 + deps: + - path: dataset/Ru_Ni_dft_255.xyz + hash: md5 + md5: 92c7a7f1f0152acd4344be8bb0cbfe57 + size: 8296 + params: + params.yaml: + initialize_LoadDataFile_256: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_256/node-meta.json + hash: md5 + md5: 77dc220da7b8c2bae9a608f4db5e8756 + size: 64 + grace_255_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_255_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_256/node-meta.json + hash: md5 + md5: 77dc220da7b8c2bae9a608f4db5e8756 + size: 64 + params: + params.yaml: + grace_255_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/255/StructureOptimization/frames.traj + hash: md5 + md5: bad550184ff2d339c9c420edde940051 + size: 200453 + - path: nodes/grace/255/StructureOptimization/node-meta.json + hash: md5 + md5: b69d0327015b118b1b96e17e29ce7b12 + size: 64 + - path: nodes/grace/255/StructureOptimization/plots.csv + hash: md5 + md5: f202a7322a8bd456f3c1bbcc886841e5 + size: 1849 + initialize_LoadDataFile_254: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_254 + deps: + - path: dataset/Ru_Ni_dft_256.xyz + hash: md5 + md5: 0f35b8cfe0a928ba386accb911ac4158 + size: 8602 + params: + params.yaml: + initialize_LoadDataFile_254: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_254/node-meta.json + hash: md5 + md5: bc11c27427ae3999c5d821e8d76bf5e3 + size: 64 + grace_256_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_256_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_254/node-meta.json + hash: md5 + md5: bc11c27427ae3999c5d821e8d76bf5e3 + size: 64 + params: + params.yaml: + grace_256_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/256/StructureOptimization/frames.traj + hash: md5 + md5: 9cec7b6bc2b5c07f1b8a8a2b1bca561a + size: 489522 + - path: nodes/grace/256/StructureOptimization/node-meta.json + hash: md5 + md5: cdc06062bad9463b55b07bc13c0da0b3 + size: 64 + - path: nodes/grace/256/StructureOptimization/plots.csv + hash: md5 + md5: ae93d75a2a38280658dbb489e5943a69 + size: 4599 + initialize_LoadDataFile_255: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_255 + deps: + - path: dataset/Ru_Ni_dft_257.xyz + hash: md5 + md5: 9f98cafb4355b3c70b057cb2081ba2d6 + size: 8404 + params: + params.yaml: + initialize_LoadDataFile_255: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_255/node-meta.json + hash: md5 + md5: cdd828eecb92ec9cfc33cc48b5b3c816 + size: 64 + grace_257_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_257_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_255/node-meta.json + hash: md5 + md5: cdd828eecb92ec9cfc33cc48b5b3c816 + size: 64 + params: + params.yaml: + grace_257_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/257/StructureOptimization/frames.traj + hash: md5 + md5: 2787216969f9a4659145c1e71725046e + size: 249358 + - path: nodes/grace/257/StructureOptimization/node-meta.json + hash: md5 + md5: 45d9aa7b7699633562b482c59cce16ef + size: 64 + - path: nodes/grace/257/StructureOptimization/plots.csv + hash: md5 + md5: 7507bb9b5ed856fc737b5c4ba5ce4101 + size: 2311 + initialize_LoadDataFile_250: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_250 + deps: + - path: dataset/Ru_Ni_dft_258.xyz + hash: md5 + md5: e18eb9611497bca4984b66ac3e573f86 + size: 8509 + params: + params.yaml: + initialize_LoadDataFile_250: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_250/node-meta.json + hash: md5 + md5: a3bc182c5de2f61532fc02d61ce72ea3 + size: 64 + grace_258_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_258_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_250/node-meta.json + hash: md5 + md5: a3bc182c5de2f61532fc02d61ce72ea3 + size: 64 + params: + params.yaml: + grace_258_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/258/StructureOptimization/frames.traj + hash: md5 + md5: bf4e884aa990dc414a8ca2ebc9ada1c5 + size: 531854 + - path: nodes/grace/258/StructureOptimization/node-meta.json + hash: md5 + md5: 6d98cf37778e7d730eac434a627d7aa0 + size: 64 + - path: nodes/grace/258/StructureOptimization/plots.csv + hash: md5 + md5: 356bd0000a22662656a627ca3e6cecf6 + size: 5080 + initialize_LoadDataFile_263: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_263 + deps: + - path: dataset/Ru_Ni_dft_259.xyz + hash: md5 + md5: f5f6f64965d8cd34be2ad2f3aee9a5d2 + size: 8402 + params: + params.yaml: + initialize_LoadDataFile_263: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_263/node-meta.json + hash: md5 + md5: 2c2d8dd3b7f1a12fc43463d4a46e4a5f + size: 64 + grace_259_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_259_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_263/node-meta.json + hash: md5 + md5: 2c2d8dd3b7f1a12fc43463d4a46e4a5f + size: 64 + params: + params.yaml: + grace_259_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/259/StructureOptimization/frames.traj + hash: md5 + md5: 1ddcf83fd411e611bf1f48a5261d3d40 + size: 449631 + - path: nodes/grace/259/StructureOptimization/node-meta.json + hash: md5 + md5: 3d9248c65fe58e71e396e4dc8a8c8458 + size: 64 + - path: nodes/grace/259/StructureOptimization/plots.csv + hash: md5 + md5: 1c981c19fce6d4f85514d1e4453dc1fa + size: 4293 + initialize_LoadDataFile_22: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_22 + deps: + - path: dataset/Ru_Ni_dft_25.xyz + hash: md5 + md5: 481abbe61c4b162639703344473b7fe0 + size: 4731 + params: + params.yaml: + initialize_LoadDataFile_22: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_22/node-meta.json + hash: md5 + md5: ff7432d9d223052bf861e337ddbe3b8e + size: 64 + grace_25_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_25_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_22/node-meta.json + hash: md5 + md5: ff7432d9d223052bf861e337ddbe3b8e + size: 64 + params: + params.yaml: + grace_25_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/25/StructureOptimization/frames.traj + hash: md5 + md5: 50900474fef376f7126d1518f7e5e038 + size: 162266 + - path: nodes/grace/25/StructureOptimization/node-meta.json + hash: md5 + md5: 07d204cac482a409cd7a7ddf2197b04f + size: 64 + - path: nodes/grace/25/StructureOptimization/plots.csv + hash: md5 + md5: eb822e591c68473cd19abaaa929a4b05 + size: 2447 + initialize_LoadDataFile_269: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_269 + deps: + - path: dataset/Ru_Ni_dft_260.xyz + hash: md5 + md5: 3d8b7bf7de64f1e843872c1165c03882 + size: 8396 + params: + params.yaml: + initialize_LoadDataFile_269: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_269/node-meta.json + hash: md5 + md5: 2b92c296caec1436f5bd1d17d5595f25 + size: 64 + grace_260_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_260_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_269/node-meta.json + hash: md5 + md5: 2b92c296caec1436f5bd1d17d5595f25 + size: 64 + params: + params.yaml: + grace_260_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/260/StructureOptimization/frames.traj + hash: md5 + md5: b0e7994eba693536c78a4ada62027f28 + size: 283268 + - path: nodes/grace/260/StructureOptimization/node-meta.json + hash: md5 + md5: e30e86b584ad40631789eef8ec043a33 + size: 64 + - path: nodes/grace/260/StructureOptimization/plots.csv + hash: md5 + md5: 7ecea32d3241076fcd12554c835b1efa + size: 2653 + initialize_LoadDataFile_260: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_260 + deps: + - path: dataset/Ru_Ni_dft_261.xyz + hash: md5 + md5: 42837693207dac4664f3e0a841bcd80b + size: 8504 + params: + params.yaml: + initialize_LoadDataFile_260: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_260/node-meta.json + hash: md5 + md5: 59de72aecdea4d81ba3e301de9b068b8 + size: 64 + grace_261_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_261_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_260/node-meta.json + hash: md5 + md5: 59de72aecdea4d81ba3e301de9b068b8 + size: 64 + params: + params.yaml: + grace_261_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/261/StructureOptimization/frames.traj + hash: md5 + md5: a8d54ca3b89b842a577a8a3d2552fafa + size: 325256 + - path: nodes/grace/261/StructureOptimization/node-meta.json + hash: md5 + md5: b60dc8d0f957e91af75cec3b8ae82605 + size: 64 + - path: nodes/grace/261/StructureOptimization/plots.csv + hash: md5 + md5: 16868248ec3d9c1e273ead24ac0b4391 + size: 3020 + initialize_LoadDataFile_266: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_266 + deps: + - path: dataset/Ru_Ni_dft_262.xyz + hash: md5 + md5: ee9edb17613ee2bb31a632fce5538e8d + size: 8509 + params: + params.yaml: + initialize_LoadDataFile_266: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_266/node-meta.json + hash: md5 + md5: b14cf42d1fd3cc7968ec64c80aec9b86 + size: 64 + grace_262_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_262_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_266/node-meta.json + hash: md5 + md5: b14cf42d1fd3cc7968ec64c80aec9b86 + size: 64 + params: + params.yaml: + grace_262_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/262/StructureOptimization/frames.traj + hash: md5 + md5: 2f143942eed3dcd1d0bbf8becdeb2f59 + size: 312309 + - path: nodes/grace/262/StructureOptimization/node-meta.json + hash: md5 + md5: 80b83919851b751d7fbcb5d11ba0f2dd + size: 64 + - path: nodes/grace/262/StructureOptimization/plots.csv + hash: md5 + md5: b0137929905bc1271a7ac9cc70711c81 + size: 2911 + initialize_LoadDataFile_258: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_258 + deps: + - path: dataset/Ru_Ni_dft_263.xyz + hash: md5 + md5: 53540314119a629de1e2e660276cac58 + size: 8602 + params: + params.yaml: + initialize_LoadDataFile_258: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_258/node-meta.json + hash: md5 + md5: a29042849ffc499cb515ddf3dc63e56b + size: 64 + grace_263_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_263_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_258/node-meta.json + hash: md5 + md5: a29042849ffc499cb515ddf3dc63e56b + size: 64 + params: + params.yaml: + grace_263_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/263/StructureOptimization/frames.traj + hash: md5 + md5: c9b2b0b4af640bc07fcd5749c4c0ceb9 + size: 241359 + - path: nodes/grace/263/StructureOptimization/node-meta.json + hash: md5 + md5: ffd490169c2d01d04e80da50182bdfd8 + size: 64 + - path: nodes/grace/263/StructureOptimization/plots.csv + hash: md5 + md5: 56b4f0bd6da6f659ea10b4b4a528265e + size: 2186 + initialize_LoadDataFile_257: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_257 + deps: + - path: dataset/Ru_Ni_dft_264.xyz + hash: md5 + md5: bffe893aaf1df3b13abc756dc5323d04 + size: 8399 + params: + params.yaml: + initialize_LoadDataFile_257: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_257/node-meta.json + hash: md5 + md5: 2be3b98caae25350e4cb84654574e87d + size: 64 + grace_264_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_264_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_257/node-meta.json + hash: md5 + md5: 2be3b98caae25350e4cb84654574e87d + size: 64 + params: + params.yaml: + grace_264_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/264/StructureOptimization/frames.traj + hash: md5 + md5: ed7ef5c16c4957a53bb5c50c683de3f0 + size: 257916 + - path: nodes/grace/264/StructureOptimization/node-meta.json + hash: md5 + md5: 6fa7800478e971bc9ed4dbc9f36fefbd + size: 64 + - path: nodes/grace/264/StructureOptimization/plots.csv + hash: md5 + md5: 2e21535eedbf5f3e98b1dc2da07d0d42 + size: 2388 + initialize_LoadDataFile_261: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_261 + deps: + - path: dataset/Ru_Ni_dft_265.xyz + hash: md5 + md5: 87a639166944d612ddab91ddd5715f50 + size: 8186 + params: + params.yaml: + initialize_LoadDataFile_261: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_261/node-meta.json + hash: md5 + md5: cd62faa52e7dbab4b1b1f6ec7aa849b3 + size: 64 + grace_265_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_265_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_261/node-meta.json + hash: md5 + md5: cd62faa52e7dbab4b1b1f6ec7aa849b3 + size: 64 + params: + params.yaml: + grace_265_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/265/StructureOptimization/frames.traj + hash: md5 + md5: 051725d91144db0eabed0965f3a81be1 + size: 198187 + - path: nodes/grace/265/StructureOptimization/node-meta.json + hash: md5 + md5: f49caa21c7ee0d0ae85ded871c36f2af + size: 64 + - path: nodes/grace/265/StructureOptimization/plots.csv + hash: md5 + md5: d7ac9c9c0fa0151a2384c84fbc53174b + size: 1845 + initialize_LoadDataFile_262: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_262 + deps: + - path: dataset/Ru_Ni_dft_266.xyz + hash: md5 + md5: 60514f189874c829ee261be2a6117a7b + size: 8298 + params: + params.yaml: + initialize_LoadDataFile_262: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_262/node-meta.json + hash: md5 + md5: c0dccdb3b6dddeaa7e1adb9658704bfa + size: 64 + grace_266_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_266_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_262/node-meta.json + hash: md5 + md5: c0dccdb3b6dddeaa7e1adb9658704bfa + size: 64 + params: + params.yaml: + grace_266_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/266/StructureOptimization/frames.traj + hash: md5 + md5: 3db5548c6275756095c8219cd753c589 + size: 280390 + - path: nodes/grace/266/StructureOptimization/node-meta.json + hash: md5 + md5: 88efede5ce9b3068b0d611fe460710d6 + size: 64 + - path: nodes/grace/266/StructureOptimization/plots.csv + hash: md5 + md5: 04258e999c137f1d07d4f331299d3b0c + size: 2656 + initialize_LoadDataFile_264: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_264 + deps: + - path: dataset/Ru_Ni_dft_267.xyz + hash: md5 + md5: a7950e8e5183d97e7ff96cc032fd4553 + size: 8505 + params: + params.yaml: + initialize_LoadDataFile_264: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_264/node-meta.json + hash: md5 + md5: 0a5ddb86076a642571123c5f9eaeef64 + size: 64 + grace_267_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_267_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_264/node-meta.json + hash: md5 + md5: 0a5ddb86076a642571123c5f9eaeef64 + size: 64 + params: + params.yaml: + grace_267_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/267/StructureOptimization/frames.traj + hash: md5 + md5: 7159e97d29ffe91b85fe096209e9e571 + size: 316646 + - path: nodes/grace/267/StructureOptimization/node-meta.json + hash: md5 + md5: 3cd6914e6627dbae4bc4345336b85d43 + size: 64 + - path: nodes/grace/267/StructureOptimization/plots.csv + hash: md5 + md5: facd8a5b1a3602c6f9af90986384ff4a + size: 2951 + initialize_LoadDataFile_287: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_287 + deps: + - path: dataset/Ru_Ni_dft_268.xyz + hash: md5 + md5: c325e24ece22014c418b3143de1522ed + size: 8613 + params: + params.yaml: + initialize_LoadDataFile_287: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_287/node-meta.json + hash: md5 + md5: e98779c045d8e916fcd173ae2ea0ced7 + size: 64 + grace_268_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_268_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_287/node-meta.json + hash: md5 + md5: e98779c045d8e916fcd173ae2ea0ced7 + size: 64 + params: + params.yaml: + grace_268_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/268/StructureOptimization/frames.traj + hash: md5 + md5: bbb77a8c70d6886fbbe89fc4de05988c + size: 446321 + - path: nodes/grace/268/StructureOptimization/node-meta.json + hash: md5 + md5: 540bee722178e02ab90c6b8483936c44 + size: 64 + - path: nodes/grace/268/StructureOptimization/plots.csv + hash: md5 + md5: 11ac9e0ec9781792171d832670ddce21 + size: 4174 + initialize_LoadDataFile_268: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_268 + deps: + - path: dataset/Ru_Ni_dft_269.xyz + hash: md5 + md5: 6195b84ec2a9f3943c54563e4d37f46a + size: 8406 + params: + params.yaml: + initialize_LoadDataFile_268: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_268/node-meta.json + hash: md5 + md5: e1006b9ff61e66eaef82741b59267d1e + size: 64 + grace_269_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_269_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_268/node-meta.json + hash: md5 + md5: e1006b9ff61e66eaef82741b59267d1e + size: 64 + params: + params.yaml: + grace_269_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/269/StructureOptimization/frames.traj + hash: md5 + md5: 59c0858fcd2c8bae32994345b5695c3f + size: 870964 + - path: nodes/grace/269/StructureOptimization/node-meta.json + hash: md5 + md5: ada4dc68d0bc7fc3197df88ea5961c30 + size: 64 + - path: nodes/grace/269/StructureOptimization/plots.csv + hash: md5 + md5: 68f38b024c699185b7545d4f4e996ef8 + size: 8554 + initialize_LoadDataFile_25: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_25 + deps: + - path: dataset/Ru_Ni_dft_26.xyz + hash: md5 + md5: 96220aecb5e5cc6aa61ab6a903735370 + size: 4625 + params: + params.yaml: + initialize_LoadDataFile_25: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_25/node-meta.json + hash: md5 + md5: fdf3c2777daa2f283d63b2566c288107 + size: 64 + grace_26_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_26_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_25/node-meta.json + hash: md5 + md5: fdf3c2777daa2f283d63b2566c288107 + size: 64 + params: + params.yaml: + grace_26_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/26/StructureOptimization/frames.traj + hash: md5 + md5: 9b8f169e86e1f83c8e1e4b168425f1e1 + size: 74393 + - path: nodes/grace/26/StructureOptimization/node-meta.json + hash: md5 + md5: 8fcafa125418590ea4fd3f7b89a41c7b + size: 64 + - path: nodes/grace/26/StructureOptimization/plots.csv + hash: md5 + md5: fac97ac23dcf55bff1ab51e0bda3cba2 + size: 1249 + initialize_LoadDataFile_265: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_265 + deps: + - path: dataset/Ru_Ni_dft_270.xyz + hash: md5 + md5: dab34dccf868e8deac4b8d6644dc1488 + size: 8400 + params: + params.yaml: + initialize_LoadDataFile_265: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_265/node-meta.json + hash: md5 + md5: bb869f8da618bc2624c7e9bab7fb0c4d + size: 64 + grace_270_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_270_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_265/node-meta.json + hash: md5 + md5: bb869f8da618bc2624c7e9bab7fb0c4d + size: 64 + params: + params.yaml: + grace_270_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/270/StructureOptimization/frames.traj + hash: md5 + md5: dbcb5e76a1d3763e4eb19ec509db3efa + size: 202565 + - path: nodes/grace/270/StructureOptimization/node-meta.json + hash: md5 + md5: 3d88c8e22283293d984a126317426bb4 + size: 64 + - path: nodes/grace/270/StructureOptimization/plots.csv + hash: md5 + md5: fbe0f55e20b676f11880aa3577447a46 + size: 1849 + initialize_LoadDataFile_267: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_267 + deps: + - path: dataset/Ru_Ni_dft_271.xyz + hash: md5 + md5: 052f4415d91351dca59b0749a0b006be + size: 8719 + params: + params.yaml: + initialize_LoadDataFile_267: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_267/node-meta.json + hash: md5 + md5: 91a50cfac688a5f7587a3425b77fb0ca + size: 64 + grace_271_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_271_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_267/node-meta.json + hash: md5 + md5: 91a50cfac688a5f7587a3425b77fb0ca + size: 64 + params: + params.yaml: + grace_271_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/271/StructureOptimization/frames.traj + hash: md5 + md5: acfa7f3ecfba539667bf3f5f4822267b + size: 543445 + - path: nodes/grace/271/StructureOptimization/node-meta.json + hash: md5 + md5: a1d719cfdb89aae29f6c32db71e5ecb3 + size: 64 + - path: nodes/grace/271/StructureOptimization/plots.csv + hash: md5 + md5: b8c470f1f964d6997578ab86fe271e9c + size: 5083 + initialize_LoadDataFile_273: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_273 + deps: + - path: dataset/Ru_Ni_dft_272.xyz + hash: md5 + md5: 973888993316560b20d02a005f298ed1 + size: 8509 + params: + params.yaml: + initialize_LoadDataFile_273: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_273/node-meta.json + hash: md5 + md5: 03880c647e0cbcbf235cd857616acc55 + size: 64 + grace_272_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_272_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_273/node-meta.json + hash: md5 + md5: 03880c647e0cbcbf235cd857616acc55 + size: 64 + params: + params.yaml: + grace_272_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/272/StructureOptimization/frames.traj + hash: md5 + md5: 3c6372404db1df8787d9f70952bdf8e3 + size: 880443 + - path: nodes/grace/272/StructureOptimization/node-meta.json + hash: md5 + md5: ca91ece1034c302460828a0d19402224 + size: 64 + - path: nodes/grace/272/StructureOptimization/plots.csv + hash: md5 + md5: 18af22c80fdc88d75b22bc22fc94aa1a + size: 8580 + initialize_LoadDataFile_271: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_271 + deps: + - path: dataset/Ru_Ni_dft_273.xyz + hash: md5 + md5: 054e74778d66ff3efc53ebeb9ca0d3a9 + size: 8708 + params: + params.yaml: + initialize_LoadDataFile_271: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_271/node-meta.json + hash: md5 + md5: 49f8075b535d834e5d88ac4ffb3b0b11 + size: 64 + grace_273_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_273_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_271/node-meta.json + hash: md5 + md5: 49f8075b535d834e5d88ac4ffb3b0b11 + size: 64 + params: + params.yaml: + grace_273_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/273/StructureOptimization/frames.traj + hash: md5 + md5: d61c24eef37439f68998f82d00226e3a + size: 380142 + - path: nodes/grace/273/StructureOptimization/node-meta.json + hash: md5 + md5: 5e9a09f46803738aca984d49f885c916 + size: 64 + - path: nodes/grace/273/StructureOptimization/plots.csv + hash: md5 + md5: 3869a4a181e55d20d64d0a408afb2f07 + size: 3502 + initialize_LoadDataFile_274: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_274 + deps: + - path: dataset/Ru_Ni_dft_274.xyz + hash: md5 + md5: fa88d6a5e1345bcc7466f22848600e39 + size: 8609 + params: + params.yaml: + initialize_LoadDataFile_274: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_274/node-meta.json + hash: md5 + md5: 1bff29e29170e1bf471deb4edbbdfa4b + size: 64 + grace_274_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_274_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_274/node-meta.json + hash: md5 + md5: 1bff29e29170e1bf471deb4edbbdfa4b + size: 64 + params: + params.yaml: + grace_274_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/274/StructureOptimization/frames.traj + hash: md5 + md5: 0809f2833ecf29cdcb16c9e5f569a7b3 + size: 267650 + - path: nodes/grace/274/StructureOptimization/node-meta.json + hash: md5 + md5: d53a73b5a5cbe6ffa12ff2a5609dfee2 + size: 64 + - path: nodes/grace/274/StructureOptimization/plots.csv + hash: md5 + md5: fbb4c7185b4652b8a4dd617c55daadec + size: 2434 + initialize_LoadDataFile_277: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_277 + deps: + - path: dataset/Ru_Ni_dft_275.xyz + hash: md5 + md5: 58e6ad5c8a532356a63aa7ff007eeff8 + size: 8496 + params: + params.yaml: + initialize_LoadDataFile_277: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_277/node-meta.json + hash: md5 + md5: b99eaa450afa005e8e8e054eaed8a7e4 + size: 64 + grace_275_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_275_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_277/node-meta.json + hash: md5 + md5: b99eaa450afa005e8e8e054eaed8a7e4 + size: 64 + params: + params.yaml: + grace_275_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/275/StructureOptimization/frames.traj + hash: md5 + md5: 96de504e30c3ce8ba8cc950d854c82ba + size: 415251 + - path: nodes/grace/275/StructureOptimization/node-meta.json + hash: md5 + md5: a61d3794aebd3d9b693222d100e57dd0 + size: 64 + - path: nodes/grace/275/StructureOptimization/plots.csv + hash: md5 + md5: 8c039f0db9703eeeada75c23fc83648c + size: 3924 + initialize_LoadDataFile_275: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_275 + deps: + - path: dataset/Ru_Ni_dft_276.xyz + hash: md5 + md5: 98deaebda95378ce957b2580fb609bc0 + size: 8508 + params: + params.yaml: + initialize_LoadDataFile_275: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_275/node-meta.json + hash: md5 + md5: 9b142e168b215a9d4566d9b6977fc8c7 + size: 64 + grace_276_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_276_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_275/node-meta.json + hash: md5 + md5: 9b142e168b215a9d4566d9b6977fc8c7 + size: 64 + params: + params.yaml: + grace_276_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/276/StructureOptimization/frames.traj + hash: md5 + md5: 3217985019aa49f39686f8c29f3eca00 + size: 234798 + - path: nodes/grace/276/StructureOptimization/node-meta.json + hash: md5 + md5: 292464f4ba8db032097ec96c5a71be9a + size: 64 + - path: nodes/grace/276/StructureOptimization/plots.csv + hash: md5 + md5: ac3a024f19da2c34fd54219c1010b71c + size: 2133 + initialize_LoadDataFile_278: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_278 + deps: + - path: dataset/Ru_Ni_dft_277.xyz + hash: md5 + md5: c85b05d6c644d00eef46c46680370f38 + size: 8393 + params: + params.yaml: + initialize_LoadDataFile_278: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_278/node-meta.json + hash: md5 + md5: 215e408c4318ad06b6cf5597da6c9ad7 + size: 64 + grace_277_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_277_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_278/node-meta.json + hash: md5 + md5: 215e408c4318ad06b6cf5597da6c9ad7 + size: 64 + params: + params.yaml: + grace_277_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/277/StructureOptimization/frames.traj + hash: md5 + md5: 12dbc9021b45711fd9dc482900e5e426 + size: 869654 + - path: nodes/grace/277/StructureOptimization/node-meta.json + hash: md5 + md5: 5399749e4e42ef416765de6511c0657b + size: 64 + - path: nodes/grace/277/StructureOptimization/plots.csv + hash: md5 + md5: 999bfa850ca13b51ca3e6ff51e828328 + size: 8534 + initialize_LoadDataFile_276: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_276 + deps: + - path: dataset/Ru_Ni_dft_278.xyz + hash: md5 + md5: 08ea8e125b4ced9090cd1f77b43b0f58 + size: 8608 + params: + params.yaml: + initialize_LoadDataFile_276: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_276/node-meta.json + hash: md5 + md5: ce160c165c63bbfc70553534f5f114ec + size: 64 + grace_278_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_278_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_276/node-meta.json + hash: md5 + md5: ce160c165c63bbfc70553534f5f114ec + size: 64 + params: + params.yaml: + grace_278_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/278/StructureOptimization/frames.traj + hash: md5 + md5: 3e6e24f0cb1b4e020b1828f3e38a94e2 + size: 332828 + - path: nodes/grace/278/StructureOptimization/node-meta.json + hash: md5 + md5: 65fc0c503f1b55c4b03d1711a9a6ef4e + size: 64 + - path: nodes/grace/278/StructureOptimization/plots.csv + hash: md5 + md5: 467a79120af5a797998a38aa66b63940 + size: 3082 + initialize_LoadDataFile_279: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_279 + deps: + - path: dataset/Ru_Ni_dft_279.xyz + hash: md5 + md5: 98bbefdb8174bc76fd68c59a58af8de8 + size: 8393 + params: + params.yaml: + initialize_LoadDataFile_279: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_279/node-meta.json + hash: md5 + md5: cfe91d557213ca7f267da7ce913e705a + size: 64 + grace_279_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_279_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_279/node-meta.json + hash: md5 + md5: cfe91d557213ca7f267da7ce913e705a + size: 64 + params: + params.yaml: + grace_279_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/279/StructureOptimization/frames.traj + hash: md5 + md5: fac48463a06f303040de33f088a2447b + size: 253314 + - path: nodes/grace/279/StructureOptimization/node-meta.json + hash: md5 + md5: b25762d955a705ed678b9e60c06c8046 + size: 64 + - path: nodes/grace/279/StructureOptimization/plots.csv + hash: md5 + md5: 78c09cc8d6cba016084c662a5d354746 + size: 2348 + initialize_LoadDataFile_26: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_26 + deps: + - path: dataset/Ru_Ni_dft_27.xyz + hash: md5 + md5: 6348b379575c234975ac6cf300e1dda6 + size: 4849 + params: + params.yaml: + initialize_LoadDataFile_26: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_26/node-meta.json + hash: md5 + md5: 422882648cda7468f10a0368d05d779f + size: 64 + grace_27_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_27_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_26/node-meta.json + hash: md5 + md5: 422882648cda7468f10a0368d05d779f + size: 64 + params: + params.yaml: + grace_27_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/27/StructureOptimization/frames.traj + hash: md5 + md5: 8ab982e5262225d64436daca42650c39 + size: 350033 + - path: nodes/grace/27/StructureOptimization/node-meta.json + hash: md5 + md5: 663b305e94b8b5e9fa987e4ebd6bed83 + size: 64 + - path: nodes/grace/27/StructureOptimization/plots.csv + hash: md5 + md5: 04bed46b2a07bff0479cb90a47c6bef4 + size: 5473 + initialize_LoadDataFile_270: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_270 + deps: + - path: dataset/Ru_Ni_dft_280.xyz + hash: md5 + md5: 3e8bfe0a1119541891cf3bf283ee8a20 + size: 8185 + params: + params.yaml: + initialize_LoadDataFile_270: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_270/node-meta.json + hash: md5 + md5: 58758f1b28d57f5d568c9b4bf706cb54 + size: 64 + grace_280_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_280_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_270/node-meta.json + hash: md5 + md5: 58758f1b28d57f5d568c9b4bf706cb54 + size: 64 + params: + params.yaml: + grace_280_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/280/StructureOptimization/frames.traj + hash: md5 + md5: 35acde624b1e47e65c44d32796ba0a0d + size: 198086 + - path: nodes/grace/280/StructureOptimization/node-meta.json + hash: md5 + md5: d4299f6419743f92183ef500dbb954b6 + size: 64 + - path: nodes/grace/280/StructureOptimization/plots.csv + hash: md5 + md5: 5c34d28c5c1aacb74a345e1b1f9fd39b + size: 1838 + initialize_LoadDataFile_283: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_283 + deps: + - path: dataset/Ru_Ni_dft_281.xyz + hash: md5 + md5: a46dc6885bbf494a609dde641eccb0c7 + size: 8291 + params: + params.yaml: + initialize_LoadDataFile_283: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_283/node-meta.json + hash: md5 + md5: 5eb76f4d670b83d227905101df2fb394 + size: 64 + grace_281_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_281_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_283/node-meta.json + hash: md5 + md5: 5eb76f4d670b83d227905101df2fb394 + size: 64 + params: + params.yaml: + grace_281_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/281/StructureOptimization/frames.traj + hash: md5 + md5: 3f7a6e404f95baa5992d565cc9f68d69 + size: 280080 + - path: nodes/grace/281/StructureOptimization/node-meta.json + hash: md5 + md5: c47c86c92f84209dcd89b7f045dbf1f8 + size: 64 + - path: nodes/grace/281/StructureOptimization/plots.csv + hash: md5 + md5: fc4287d13f45b629648833d814250868 + size: 2650 + initialize_LoadDataFile_281: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_281 + deps: + - path: dataset/Ru_Ni_dft_282.xyz + hash: md5 + md5: d10d0a6cd2b054515851a7f1de024a7a + size: 8499 + params: + params.yaml: + initialize_LoadDataFile_281: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_281/node-meta.json + hash: md5 + md5: 36289f24447e527577b0ad3d6c2be115 + size: 64 + grace_282_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_282_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_281/node-meta.json + hash: md5 + md5: 36289f24447e527577b0ad3d6c2be115 + size: 64 + params: + params.yaml: + grace_282_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/282/StructureOptimization/frames.traj + hash: md5 + md5: c1efcf5e782e9215aac4595cd689bc8c + size: 316449 + - path: nodes/grace/282/StructureOptimization/node-meta.json + hash: md5 + md5: 505511345d3112fa16be766f37f589ff + size: 64 + - path: nodes/grace/282/StructureOptimization/plots.csv + hash: md5 + md5: 055564c16271c632d30541501ee36514 + size: 2943 + initialize_LoadDataFile_280: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_280 + deps: + - path: dataset/Ru_Ni_dft_283.xyz + hash: md5 + md5: 83269cc850af68b69a485376cc4b52ab + size: 8607 + params: + params.yaml: + initialize_LoadDataFile_280: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_280/node-meta.json + hash: md5 + md5: 68fb67ea3eac3ead941dac4da5d74c52 + size: 64 + grace_283_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_283_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_280/node-meta.json + hash: md5 + md5: 68fb67ea3eac3ead941dac4da5d74c52 + size: 64 + params: + params.yaml: + grace_283_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/283/StructureOptimization/frames.traj + hash: md5 + md5: feff2085cdaa9848c87f0f1c1761a4cf + size: 241532 + - path: nodes/grace/283/StructureOptimization/node-meta.json + hash: md5 + md5: 630c69a7691a69f8dcf9e5849f1ada02 + size: 64 + - path: nodes/grace/283/StructureOptimization/plots.csv + hash: md5 + md5: 8c49ca1ca84145587cbe375b48235d97 + size: 2186 + initialize_LoadDataFile_282: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_282 + deps: + - path: dataset/Ru_Ni_dft_284.xyz + hash: md5 + md5: db6aa9ab7dd51cf64c5f110fe7410c12 + size: 8502 + params: + params.yaml: + initialize_LoadDataFile_282: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_282/node-meta.json + hash: md5 + md5: 4cf8cc972490f6c48a338087602f2e46 + size: 64 + grace_284_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_284_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_282/node-meta.json + hash: md5 + md5: 4cf8cc972490f6c48a338087602f2e46 + size: 64 + params: + params.yaml: + grace_284_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/284/StructureOptimization/frames.traj + hash: md5 + md5: d4a42f9ba386f9818b6d3e0607209cd6 + size: 879496 + - path: nodes/grace/284/StructureOptimization/node-meta.json + hash: md5 + md5: efc30e21adc1c90691179c645ce0a7a2 + size: 64 + - path: nodes/grace/284/StructureOptimization/plots.csv + hash: md5 + md5: 3a4ae1f7c1bc95a3101c858855030b73 + size: 8619 + initialize_LoadDataFile_284: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_284 + deps: + - path: dataset/Ru_Ni_dft_285.xyz + hash: md5 + md5: 4ed1177d0f06fbe2661544da2fe67dda + size: 8403 + params: + params.yaml: + initialize_LoadDataFile_284: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_284/node-meta.json + hash: md5 + md5: 27680ac40f47606931921812d34d4060 + size: 64 + grace_285_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_285_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_284/node-meta.json + hash: md5 + md5: 27680ac40f47606931921812d34d4060 + size: 64 + params: + params.yaml: + grace_285_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/285/StructureOptimization/frames.traj + hash: md5 + md5: 1d2cfb81c807dc7717d7b4375254d2ad + size: 206821 + - path: nodes/grace/285/StructureOptimization/node-meta.json + hash: md5 + md5: 0b2b744b242958e33451e3c751818a06 + size: 64 + - path: nodes/grace/285/StructureOptimization/plots.csv + hash: md5 + md5: 407e6cc27253b8e2800609af317c5481 + size: 1891 + initialize_LoadDataFile_285: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_285 + deps: + - path: dataset/Ru_Ni_dft_286.xyz + hash: md5 + md5: ffea1f3f74fdcfc21d2d60f8b9bbd14a + size: 8717 + params: + params.yaml: + initialize_LoadDataFile_285: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_285/node-meta.json + hash: md5 + md5: 6c1797461a0110f678aaa1032b700712 + size: 64 + grace_286_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_286_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_285/node-meta.json + hash: md5 + md5: 6c1797461a0110f678aaa1032b700712 + size: 64 + params: + params.yaml: + grace_286_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/286/StructureOptimization/frames.traj + hash: md5 + md5: b64f3c2719fa9ab7fb2f9dde98fdb1d4 + size: 543481 + - path: nodes/grace/286/StructureOptimization/node-meta.json + hash: md5 + md5: 61d4c7ba7169e54056cbcda56a852872 + size: 64 + - path: nodes/grace/286/StructureOptimization/plots.csv + hash: md5 + md5: 9a5c0c1b1fe4f8a35742fdffbd3930d3 + size: 5073 + initialize_LoadDataFile_286: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_286 + deps: + - path: dataset/Ru_Ni_dft_287.xyz + hash: md5 + md5: 4e0b7ea6a14d51b09e0c30f03cd75287 + size: 8498 + params: + params.yaml: + initialize_LoadDataFile_286: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_286/node-meta.json + hash: md5 + md5: 2fb4098d06d4a666790ffa66c03069cb + size: 64 + grace_287_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_287_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_286/node-meta.json + hash: md5 + md5: 2fb4098d06d4a666790ffa66c03069cb + size: 64 + params: + params.yaml: + grace_287_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/287/StructureOptimization/frames.traj + hash: md5 + md5: 233b3540521ab113ddacd8b52edb293c + size: 879754 + - path: nodes/grace/287/StructureOptimization/node-meta.json + hash: md5 + md5: 145632634b9cbb6e61e1eac1ecda171d + size: 64 + - path: nodes/grace/287/StructureOptimization/plots.csv + hash: md5 + md5: a25ef266bf96e28bb5adae8538025013 + size: 8571 + initialize_LoadDataFile_290: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_290 + deps: + - path: dataset/Ru_Ni_dft_288.xyz + hash: md5 + md5: ed3e52721c467fdf52639621ed289f5f + size: 8718 + params: + params.yaml: + initialize_LoadDataFile_290: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_290/node-meta.json + hash: md5 + md5: b0c02bd72afbb41e79069e6152184646 + size: 64 + grace_288_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_288_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_290/node-meta.json + hash: md5 + md5: b0c02bd72afbb41e79069e6152184646 + size: 64 + params: + params.yaml: + grace_288_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/288/StructureOptimization/frames.traj + hash: md5 + md5: 48fe96f23c81fc84ea3e5afaebf51136 + size: 362967 + - path: nodes/grace/288/StructureOptimization/node-meta.json + hash: md5 + md5: bc5f8cb0da57101659ff64bd9592e67d + size: 64 + - path: nodes/grace/288/StructureOptimization/plots.csv + hash: md5 + md5: f5ae3e6f05df71def2466efcae3e6ca0 + size: 3321 + initialize_LoadDataFile_291: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_291 + deps: + - path: dataset/Ru_Ni_dft_289.xyz + hash: md5 + md5: 3342748cd2a9566827741402ab99ddf3 + size: 8606 + params: + params.yaml: + initialize_LoadDataFile_291: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_291/node-meta.json + hash: md5 + md5: b9f615fdda3c10c405a5c2b6ec741e31 + size: 64 + grace_289_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_289_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_291/node-meta.json + hash: md5 + md5: b9f615fdda3c10c405a5c2b6ec741e31 + size: 64 + params: + params.yaml: + grace_289_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/289/StructureOptimization/frames.traj + hash: md5 + md5: 67a44023d73d986f232dd87ceec5c528 + size: 345794 + - path: nodes/grace/289/StructureOptimization/node-meta.json + hash: md5 + md5: f1088354e858de29912fbce8e5fa2b88 + size: 64 + - path: nodes/grace/289/StructureOptimization/plots.csv + hash: md5 + md5: dfbe2cb5dc34acd1fd80ee840a0f2190 + size: 3199 + initialize_LoadDataFile_32: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_32 + deps: + - path: dataset/Ru_Ni_dft_28.xyz + hash: md5 + md5: e073c199cc57972d959cd5f639812d89 + size: 4625 + params: + params.yaml: + initialize_LoadDataFile_32: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_32/node-meta.json + hash: md5 + md5: 5ef7a934ee3bbdaeb6a92c2fe2f1f389 + size: 64 + grace_28_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_28_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_32/node-meta.json + hash: md5 + md5: 5ef7a934ee3bbdaeb6a92c2fe2f1f389 + size: 64 + params: + params.yaml: + grace_28_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/28/StructureOptimization/frames.traj + hash: md5 + md5: 970084132620736a10c9e77bc7d2f05f + size: 194869 + - path: nodes/grace/28/StructureOptimization/node-meta.json + hash: md5 + md5: af00eddaf6f138ed2f2af6d63ce65439 + size: 64 + - path: nodes/grace/28/StructureOptimization/plots.csv + hash: md5 + md5: 7066a8ed657305f72ce89bad998430cf + size: 3055 + initialize_LoadDataFile_288: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_288 + deps: + - path: dataset/Ru_Ni_dft_290.xyz + hash: md5 + md5: 1fb02ef7e95e8a5b924518b494d19c05 + size: 8501 + params: + params.yaml: + initialize_LoadDataFile_288: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_288/node-meta.json + hash: md5 + md5: 9e345e76cdfc7e099d66cfbb67b3efcc + size: 64 + grace_290_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_290_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_288/node-meta.json + hash: md5 + md5: 9e345e76cdfc7e099d66cfbb67b3efcc + size: 64 + params: + params.yaml: + grace_290_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/290/StructureOptimization/frames.traj + hash: md5 + md5: 957092fd206f38fd3fd3adbccd06131b + size: 316515 + - path: nodes/grace/290/StructureOptimization/node-meta.json + hash: md5 + md5: 033889bfed1cbbe9511233ad9eb87662 + size: 64 + - path: nodes/grace/290/StructureOptimization/plots.csv + hash: md5 + md5: 43a518db4e86ad04d3acc2f336323108 + size: 2945 + initialize_LoadDataFile_289: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_289 + deps: + - path: dataset/Ru_Ni_dft_291.xyz + hash: md5 + md5: ccb9f555de08e81354563166a3379c35 + size: 8496 + params: + params.yaml: + initialize_LoadDataFile_289: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_289/node-meta.json + hash: md5 + md5: 08293d51dc9f8c26b44a057913f584be + size: 64 + grace_291_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_291_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_289/node-meta.json + hash: md5 + md5: 08293d51dc9f8c26b44a057913f584be + size: 64 + params: + params.yaml: + grace_291_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/291/StructureOptimization/frames.traj + hash: md5 + md5: 87fafedc2a70cdb4192f462c1503ea00 + size: 243178 + - path: nodes/grace/291/StructureOptimization/node-meta.json + hash: md5 + md5: ac537d6e02cb4b5de24fd9fb0d90d569 + size: 64 + - path: nodes/grace/291/StructureOptimization/plots.csv + hash: md5 + md5: c951b5130a60e5308c2a572251750501 + size: 2224 + initialize_LoadDataFile_292: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_292 + deps: + - path: dataset/Ru_Ni_dft_292.xyz + hash: md5 + md5: 2ffb152c2b0fb067df048eb491c81bd1 + size: 8186 + params: + params.yaml: + initialize_LoadDataFile_292: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_292/node-meta.json + hash: md5 + md5: 2d58ede91c809c4ef6c1feaa847c6a23 + size: 64 + grace_292_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_292_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_292/node-meta.json + hash: md5 + md5: 2d58ede91c809c4ef6c1feaa847c6a23 + size: 64 + params: + params.yaml: + grace_292_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/292/StructureOptimization/frames.traj + hash: md5 + md5: 7cae3d0f923e685e4831cd78cc5ec4c2 + size: 231474 + - path: nodes/grace/292/StructureOptimization/node-meta.json + hash: md5 + md5: 1314aed8d0203fabfddaa06082880a44 + size: 64 + - path: nodes/grace/292/StructureOptimization/plots.csv + hash: md5 + md5: 78613cac0e8e8111ead1857f4fce7747 + size: 2177 + initialize_LoadDataFile_293: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_293 + deps: + - path: dataset/Ru_Ni_dft_293.xyz + hash: md5 + md5: 598e7509a6e7f702cc0f46e7c5a44da2 + size: 8290 + params: + params.yaml: + initialize_LoadDataFile_293: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_293/node-meta.json + hash: md5 + md5: 1b02c7e81caa867d46f9f5d46bc7f376 + size: 64 + grace_293_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_293_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_293/node-meta.json + hash: md5 + md5: 1b02c7e81caa867d46f9f5d46bc7f376 + size: 64 + params: + params.yaml: + grace_293_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/293/StructureOptimization/frames.traj + hash: md5 + md5: 8be0143f8d721b58f0457a2db46667fc + size: 271761 + - path: nodes/grace/293/StructureOptimization/node-meta.json + hash: md5 + md5: e1a3d0ed571767d198c9e98a10631091 + size: 64 + - path: nodes/grace/293/StructureOptimization/plots.csv + hash: md5 + md5: 6c970d8657a18b49af2a845de3d8e006 + size: 2567 + initialize_LoadDataFile_294: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_294 + deps: + - path: dataset/Ru_Ni_dft_294.xyz + hash: md5 + md5: 8b7f1d7a48ac6c363461b4cc478b48b5 + size: 8606 + params: + params.yaml: + initialize_LoadDataFile_294: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_294/node-meta.json + hash: md5 + md5: 9c5085885daf9016b3286aeda12b823c + size: 64 + grace_294_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_294_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_294/node-meta.json + hash: md5 + md5: 9c5085885daf9016b3286aeda12b823c + size: 64 + params: + params.yaml: + grace_294_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/294/StructureOptimization/frames.traj + hash: md5 + md5: 2fa77e90fa3d4ab4c4d1dcb17ed16ede + size: 254570 + - path: nodes/grace/294/StructureOptimization/node-meta.json + hash: md5 + md5: 4237a8372e026b51f1057a9efde9a94d + size: 64 + - path: nodes/grace/294/StructureOptimization/plots.csv + hash: md5 + md5: a6caa14dd28dbefaf45fb38148faff6e + size: 2303 + initialize_LoadDataFile_295: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_295 + deps: + - path: dataset/Ru_Ni_dft_295.xyz + hash: md5 + md5: 025e2236392a73447e8afcc276125833 + size: 8604 + params: + params.yaml: + initialize_LoadDataFile_295: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_295/node-meta.json + hash: md5 + md5: 76dc22db5d7f6216f6f75e09a8b3378a + size: 64 + grace_295_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_295_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_295/node-meta.json + hash: md5 + md5: 76dc22db5d7f6216f6f75e09a8b3378a + size: 64 + params: + params.yaml: + grace_295_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/295/StructureOptimization/frames.traj + hash: md5 + md5: b140eb0473a3fdbe2d7569a39d7e989d + size: 358811 + - path: nodes/grace/295/StructureOptimization/node-meta.json + hash: md5 + md5: 01a0b57fc12dda0b336cce9fccbbf989 + size: 64 + - path: nodes/grace/295/StructureOptimization/plots.csv + hash: md5 + md5: 150e852c5fb69277093761b7a9263b78 + size: 3323 + initialize_LoadDataFile_296: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_296 + deps: + - path: dataset/Ru_Ni_dft_296.xyz + hash: md5 + md5: a50213ac28da3e6db5e4cd03bf9ab83b + size: 8395 + params: + params.yaml: + initialize_LoadDataFile_296: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_296/node-meta.json + hash: md5 + md5: 9407f8b3ceabd984e1831780057924fb + size: 64 + grace_296_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_296_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_296/node-meta.json + hash: md5 + md5: 9407f8b3ceabd984e1831780057924fb + size: 64 + params: + params.yaml: + grace_296_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/296/StructureOptimization/frames.traj + hash: md5 + md5: 67434b809c467e53d1e977524456f584 + size: 270345 + - path: nodes/grace/296/StructureOptimization/node-meta.json + hash: md5 + md5: 3af8c64ed982aaba99bcf2e934fee271 + size: 64 + - path: nodes/grace/296/StructureOptimization/plots.csv + hash: md5 + md5: 0d86177c8a22cf7f5ff11b9ae99e6520 + size: 2522 + initialize_LoadDataFile_298: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_298 + deps: + - path: dataset/Ru_Ni_dft_297.xyz + hash: md5 + md5: 96434df9021ecfd620bd89e478e297dc + size: 8508 + params: + params.yaml: + initialize_LoadDataFile_298: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_298/node-meta.json + hash: md5 + md5: 6d4edc5c010a2b1b7fa1335ae725b8cd + size: 64 + grace_297_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_297_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_298/node-meta.json + hash: md5 + md5: 6d4edc5c010a2b1b7fa1335ae725b8cd + size: 64 + params: + params.yaml: + grace_297_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/297/StructureOptimization/frames.traj + hash: md5 + md5: 7f913e38cd465be72363233b6accaaa3 + size: 467261 + - path: nodes/grace/297/StructureOptimization/node-meta.json + hash: md5 + md5: d05b6dc027559b3a74b54f31044ccfbf + size: 64 + - path: nodes/grace/297/StructureOptimization/plots.csv + hash: md5 + md5: f3807de9d7c291ab897091a7eb14ede7 + size: 4413 + initialize_LoadDataFile_297: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_297 + deps: + - path: dataset/Ru_Ni_dft_298.xyz + hash: md5 + md5: 2bdaa521eaa9cb3bcde196466ecfc4a3 + size: 8500 + params: + params.yaml: + initialize_LoadDataFile_297: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_297/node-meta.json + hash: md5 + md5: da6743fe035048aae8e8c00807ffac4f + size: 64 + grace_298_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_298_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_297/node-meta.json + hash: md5 + md5: da6743fe035048aae8e8c00807ffac4f + size: 64 + params: + params.yaml: + grace_298_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/298/StructureOptimization/frames.traj + hash: md5 + md5: 88d30406a0788fecae3cfe9e61a5597e + size: 286295 + - path: nodes/grace/298/StructureOptimization/node-meta.json + hash: md5 + md5: 7086ea1131997505ed90a23f5a45ca95 + size: 64 + - path: nodes/grace/298/StructureOptimization/plots.csv + hash: md5 + md5: b5110cc697933aa4fe34f15844fe7e2d + size: 2648 + initialize_LoadDataFile_299: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_299 + deps: + - path: dataset/Ru_Ni_dft_299.xyz + hash: md5 + md5: de3166d3a386db58e977a4cfbafc1b11 + size: 8301 + params: + params.yaml: + initialize_LoadDataFile_299: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_299/node-meta.json + hash: md5 + md5: 5ff8059e57c43e50ce777ebc9df5650d + size: 64 + grace_299_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_299_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_299/node-meta.json + hash: md5 + md5: 5ff8059e57c43e50ce777ebc9df5650d + size: 64 + params: + params.yaml: + grace_299_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/299/StructureOptimization/frames.traj + hash: md5 + md5: 548cd541eee29211c1c6c3cd293b4a36 + size: 288911 + - path: nodes/grace/299/StructureOptimization/node-meta.json + hash: md5 + md5: 6523ed92a64ec07c45904c3f345aa4a8 + size: 64 + - path: nodes/grace/299/StructureOptimization/plots.csv + hash: md5 + md5: 5b7ff998acf3c48fdc08927d055df074 + size: 2735 + initialize_LoadDataFile_62: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_62 + deps: + - path: dataset/Ru_Ni_dft_29.xyz + hash: md5 + md5: e06dbbf24d1a2ea74959dd912ce2db6d + size: 4414 + params: + params.yaml: + initialize_LoadDataFile_62: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_62/node-meta.json + hash: md5 + md5: e50fd54f7b25082bccc1a0dea3516da9 + size: 64 + grace_29_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_29_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_62/node-meta.json + hash: md5 + md5: e50fd54f7b25082bccc1a0dea3516da9 + size: 64 + params: + params.yaml: + grace_29_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/29/StructureOptimization/frames.traj + hash: md5 + md5: 5b135e4eee6ae805029ab90058c3fda5 + size: 100914 + - path: nodes/grace/29/StructureOptimization/node-meta.json + hash: md5 + md5: 65b824389af8cc56325741a418d957a8 + size: 64 + - path: nodes/grace/29/StructureOptimization/plots.csv + hash: md5 + md5: c0d9d4ad883ba5db22ff2325fff4fad9 + size: 1760 + initialize_LoadDataFile_1: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_1 + deps: + - path: dataset/Ru_Ni_dft_2.xyz + hash: md5 + md5: ddeadaf23228515955d46cc6e2072cf8 + size: 4951 + params: + params.yaml: + initialize_LoadDataFile_1: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: f4f5dd887b555cdeef7cddd25d372ca3 + size: 64 + grace_2_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_2_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: f4f5dd887b555cdeef7cddd25d372ca3 + size: 64 + params: + params.yaml: + grace_2_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/2/StructureOptimization/frames.traj + hash: md5 + md5: 5f1c31b4f64579880a3ab52147810b0a + size: 270207 + - path: nodes/grace/2/StructureOptimization/node-meta.json + hash: md5 + md5: bd69a478f531ec3d5b0421ce6022bf64 + size: 64 + - path: nodes/grace/2/StructureOptimization/plots.csv + hash: md5 + md5: 635eeda07cfa00bce2f9d0198cb6387c + size: 4102 + initialize_LoadDataFile_300: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_300 + deps: + - path: dataset/Ru_Ni_dft_300.xyz + hash: md5 + md5: c071c64f61345495bc26d50e6ed9e8c0 + size: 8512 + params: + params.yaml: + initialize_LoadDataFile_300: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_300/node-meta.json + hash: md5 + md5: 970855677e8b60f605dd55a72797b2e4 + size: 64 + grace_300_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_300_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_300/node-meta.json + hash: md5 + md5: 970855677e8b60f605dd55a72797b2e4 + size: 64 + params: + params.yaml: + grace_300_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/300/StructureOptimization/frames.traj + hash: md5 + md5: 07f927a9f4ddf55e2add1188d0acc9b5 + size: 402825 + - path: nodes/grace/300/StructureOptimization/node-meta.json + hash: md5 + md5: 4bb96ae28410c354f2e0f830d0391720 + size: 64 + - path: nodes/grace/300/StructureOptimization/plots.csv + hash: md5 + md5: 52540a413d9b85c0e4da26e2ae7841ab + size: 3782 + initialize_LoadDataFile_302: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_302 + deps: + - path: dataset/Ru_Ni_dft_301.xyz + hash: md5 + md5: 7b11a4e2ce553e8b9dfd5621ad568dba + size: 8403 + params: + params.yaml: + initialize_LoadDataFile_302: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_302/node-meta.json + hash: md5 + md5: 3ce3d8a7bfb9363ebe5b1521c5a4ef14 + size: 64 + grace_301_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_301_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_302/node-meta.json + hash: md5 + md5: 3ce3d8a7bfb9363ebe5b1521c5a4ef14 + size: 64 + params: + params.yaml: + grace_301_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/301/StructureOptimization/frames.traj + hash: md5 + md5: 30ab3f089129e559a2b7972dff1de305 + size: 249463 + - path: nodes/grace/301/StructureOptimization/node-meta.json + hash: md5 + md5: c8be209628215643ef646b44f306c42a + size: 64 + - path: nodes/grace/301/StructureOptimization/plots.csv + hash: md5 + md5: 3baad71a3efddc77a2475b54040ae750 + size: 2299 + initialize_LoadDataFile_304: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_304 + deps: + - path: dataset/Ru_Ni_dft_302.xyz + hash: md5 + md5: 7a02ccf78fb7d3834107d603a403715f + size: 8605 + params: + params.yaml: + initialize_LoadDataFile_304: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_304/node-meta.json + hash: md5 + md5: 5decbbe5d46f98bfe9e2eee57031ac3e + size: 64 + grace_302_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_302_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_304/node-meta.json + hash: md5 + md5: 5decbbe5d46f98bfe9e2eee57031ac3e + size: 64 + params: + params.yaml: + grace_302_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/302/StructureOptimization/frames.traj + hash: md5 + md5: ac11d24ced78a8f0e5f832c8ee87d630 + size: 789594 + - path: nodes/grace/302/StructureOptimization/node-meta.json + hash: md5 + md5: 32226949d24b973b506788e118dfd1a8 + size: 64 + - path: nodes/grace/302/StructureOptimization/plots.csv + hash: md5 + md5: 8baccdb2d58ae4d2e7dba6c62481d57c + size: 7604 + initialize_LoadDataFile_301: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_301 + deps: + - path: dataset/Ru_Ni_dft_303.xyz + hash: md5 + md5: 8fe90055778108e809eb5242763f4a70 + size: 8190 + params: + params.yaml: + initialize_LoadDataFile_301: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_301/node-meta.json + hash: md5 + md5: cf0cfee3a01d96fe67065a49031f5087 + size: 64 + grace_303_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_303_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_301/node-meta.json + hash: md5 + md5: cf0cfee3a01d96fe67065a49031f5087 + size: 64 + params: + params.yaml: + grace_303_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/303/StructureOptimization/frames.traj + hash: md5 + md5: cf35fc7967fc3e00c4facc43a8a2abed + size: 631122 + - path: nodes/grace/303/StructureOptimization/node-meta.json + hash: md5 + md5: d17db3af9562c19383499583a0ae0e61 + size: 64 + - path: nodes/grace/303/StructureOptimization/plots.csv + hash: md5 + md5: a4ef2359b3d8023e6f4a341e6388e23a + size: 6246 + initialize_LoadDataFile_303: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_303 + deps: + - path: dataset/Ru_Ni_dft_304.xyz + hash: md5 + md5: f83aae2e93e82ecee9ec22de16159736 + size: 8291 + params: + params.yaml: + initialize_LoadDataFile_303: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_303/node-meta.json + hash: md5 + md5: 04f9bdecb40d7b39ec5d25ecb6c1a5ac + size: 64 + grace_304_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_304_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_303/node-meta.json + hash: md5 + md5: 04f9bdecb40d7b39ec5d25ecb6c1a5ac + size: 64 + params: + params.yaml: + grace_304_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/304/StructureOptimization/frames.traj + hash: md5 + md5: e4c347dd97c0f971a0d1589ac0d7a997 + size: 860545 + - path: nodes/grace/304/StructureOptimization/node-meta.json + hash: md5 + md5: 8da930baa4049198ead42a7b56d8dbe1 + size: 64 + - path: nodes/grace/304/StructureOptimization/plots.csv + hash: md5 + md5: 92a02be38194ec99cc3c1ed0af8f30ec + size: 8544 + initialize_LoadDataFile_305: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_305 + deps: + - path: dataset/Ru_Ni_dft_305.xyz + hash: md5 + md5: 8b75c53c65e987a9aa497ae69eb7151a + size: 8396 + params: + params.yaml: + initialize_LoadDataFile_305: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_305/node-meta.json + hash: md5 + md5: eeb1dcf3b5e687e86c3db7583ff7feae + size: 64 + grace_305_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_305_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_305/node-meta.json + hash: md5 + md5: eeb1dcf3b5e687e86c3db7583ff7feae + size: 64 + params: + params.yaml: + grace_305_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/305/StructureOptimization/frames.traj + hash: md5 + md5: f9eab3dcf7c7c6824a490c91dd6bf432 + size: 223551 + - path: nodes/grace/305/StructureOptimization/node-meta.json + hash: md5 + md5: 9efdd652cfbaae3b99ab65074208ba2a + size: 64 + - path: nodes/grace/305/StructureOptimization/plots.csv + hash: md5 + md5: efc07fca7f3b88be2b334d58cf2b73d4 + size: 2053 + initialize_LoadDataFile_306: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_306 + deps: + - path: dataset/Ru_Ni_dft_306.xyz + hash: md5 + md5: b780e5a4c409b44f9fbef6e16cc44a48 + size: 8394 + params: + params.yaml: + initialize_LoadDataFile_306: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_306/node-meta.json + hash: md5 + md5: cb763eba2e6a51b9e89cf4f0ad2486e4 + size: 64 + grace_306_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_306_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_306/node-meta.json + hash: md5 + md5: cb763eba2e6a51b9e89cf4f0ad2486e4 + size: 64 + params: + params.yaml: + grace_306_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/306/StructureOptimization/frames.traj + hash: md5 + md5: b029ea4a7d95e307ae59473513191957 + size: 504282 + - path: nodes/grace/306/StructureOptimization/node-meta.json + hash: md5 + md5: 7cd7fc8c85593fc61ab521d040fa2479 + size: 64 + - path: nodes/grace/306/StructureOptimization/plots.csv + hash: md5 + md5: 7eb4b27ec66b6b274fd62f8350fc6265 + size: 4881 + initialize_LoadDataFile_307: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_307 + deps: + - path: dataset/Ru_Ni_dft_307.xyz + hash: md5 + md5: 7b360b5d91f3b7a6934caa87a6bb2d69 + size: 8286 + params: + params.yaml: + initialize_LoadDataFile_307: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_307/node-meta.json + hash: md5 + md5: c0f6d2bc63a4a053b128eb556224f046 + size: 64 + grace_307_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_307_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_307/node-meta.json + hash: md5 + md5: c0f6d2bc63a4a053b128eb556224f046 + size: 64 + params: + params.yaml: + grace_307_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/307/StructureOptimization/frames.traj + hash: md5 + md5: c4826c8d343c437512516236f177258d + size: 292770 + - path: nodes/grace/307/StructureOptimization/node-meta.json + hash: md5 + md5: c05522ab0497fda70d1163424598ac5b + size: 64 + - path: nodes/grace/307/StructureOptimization/plots.csv + hash: md5 + md5: 6bd34756e26823853da7381eb7db1384 + size: 2782 + initialize_LoadDataFile_308: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_308 + deps: + - path: dataset/Ru_Ni_dft_308.xyz + hash: md5 + md5: 2066759e5236674fb689a61a0adecb74 + size: 8195 + params: + params.yaml: + initialize_LoadDataFile_308: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_308/node-meta.json + hash: md5 + md5: 100c052435f05b56f7507b225d62c7d5 + size: 64 + grace_308_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_308_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_308/node-meta.json + hash: md5 + md5: 100c052435f05b56f7507b225d62c7d5 + size: 64 + params: + params.yaml: + grace_308_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/308/StructureOptimization/frames.traj + hash: md5 + md5: 7bc3bf6f16d9a3c9565562015571e617 + size: 851582 + - path: nodes/grace/308/StructureOptimization/node-meta.json + hash: md5 + md5: ecea566a9df45abfbc917ca53986af94 + size: 64 + - path: nodes/grace/308/StructureOptimization/plots.csv + hash: md5 + md5: f4f940fb7655441ad8cc86ba329d5e5b + size: 8516 + initialize_LoadDataFile_309: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_309 + deps: + - path: dataset/Ru_Ni_dft_309.xyz + hash: md5 + md5: 873bfeb0db246bf79d29e09812866fa8 + size: 8608 + params: + params.yaml: + initialize_LoadDataFile_309: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_309/node-meta.json + hash: md5 + md5: 65481ea440cd1ac8323ba279af842c1d + size: 64 + grace_309_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_309_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_309/node-meta.json + hash: md5 + md5: 65481ea440cd1ac8323ba279af842c1d + size: 64 + params: + params.yaml: + grace_309_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/309/StructureOptimization/frames.traj + hash: md5 + md5: d5f3829ef2f8392f882ff3a7bc4b9928 + size: 502360 + - path: nodes/grace/309/StructureOptimization/node-meta.json + hash: md5 + md5: ce10c6695cb02476259a84ecaccd825c + size: 64 + - path: nodes/grace/309/StructureOptimization/plots.csv + hash: md5 + md5: 3d9ff2b554d48389af269ae48e086fab + size: 4734 + initialize_LoadDataFile_36: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_36 + deps: + - path: dataset/Ru_Ni_dft_30.xyz + hash: md5 + md5: 60eca807ebad8f5c0138fb045c8f9872 + size: 4633 + params: + params.yaml: + initialize_LoadDataFile_36: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_36/node-meta.json + hash: md5 + md5: ae2abd1e825b4b324c2f753b45460cf0 + size: 64 + grace_30_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_30_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_36/node-meta.json + hash: md5 + md5: ae2abd1e825b4b324c2f753b45460cf0 + size: 64 + params: + params.yaml: + grace_30_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/30/StructureOptimization/frames.traj + hash: md5 + md5: b6e2e29ed50ea8a8f6972175849d76e7 + size: 317599 + - path: nodes/grace/30/StructureOptimization/node-meta.json + hash: md5 + md5: d9ed6486bc4d20cb4d0222974176f5c5 + size: 64 + - path: nodes/grace/30/StructureOptimization/plots.csv + hash: md5 + md5: 5c8db421ebc27d1922f89d07a61f131b + size: 5137 + initialize_LoadDataFile_310: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_310 + deps: + - path: dataset/Ru_Ni_dft_310.xyz + hash: md5 + md5: 2cd837fab51f77cdf51f919a81c55786 + size: 8713 + params: + params.yaml: + initialize_LoadDataFile_310: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_310/node-meta.json + hash: md5 + md5: cdb6558672b5fa3706fe8ab67fbe5699 + size: 64 + grace_310_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_310_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_310/node-meta.json + hash: md5 + md5: cdb6558672b5fa3706fe8ab67fbe5699 + size: 64 + params: + params.yaml: + grace_310_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/310/StructureOptimization/frames.traj + hash: md5 + md5: f91e17cbd38ed3fbb27f44dd09a71984 + size: 898681 + - path: nodes/grace/310/StructureOptimization/node-meta.json + hash: md5 + md5: dd288e86855c48e3a38d9e376b9153b1 + size: 64 + - path: nodes/grace/310/StructureOptimization/plots.csv + hash: md5 + md5: c188fa2d2e7934a4d5ede66e05d5c4eb + size: 8607 + initialize_LoadDataFile_311: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_311 + deps: + - path: dataset/Ru_Ni_dft_311.xyz + hash: md5 + md5: 4a6e2d00b4171165805399ccedbc1bc3 + size: 8499 + params: + params.yaml: + initialize_LoadDataFile_311: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_311/node-meta.json + hash: md5 + md5: 1313cd3536c8f0e4e9e7655a9636173a + size: 64 + grace_311_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_311_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_311/node-meta.json + hash: md5 + md5: 1313cd3536c8f0e4e9e7655a9636173a + size: 64 + params: + params.yaml: + grace_311_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/311/StructureOptimization/frames.traj + hash: md5 + md5: 7e6299090c79622f8b442b6cb66124ea + size: 342064 + - path: nodes/grace/311/StructureOptimization/node-meta.json + hash: md5 + md5: 3acd3ab76b03bc5067af0ba58b4b7d09 + size: 64 + - path: nodes/grace/311/StructureOptimization/plots.csv + hash: md5 + md5: f635dccdb32077cdba0d4254e337beb6 + size: 3199 + initialize_LoadDataFile_313: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_313 + deps: + - path: dataset/Ru_Ni_dft_312.xyz + hash: md5 + md5: c9dc02bd17a1806dbd30dbb5ca9ddc96 + size: 8505 + params: + params.yaml: + initialize_LoadDataFile_313: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_313/node-meta.json + hash: md5 + md5: 85cdd06675fbb2006e3b73ded4e581b0 + size: 64 + grace_312_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_312_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_313/node-meta.json + hash: md5 + md5: 85cdd06675fbb2006e3b73ded4e581b0 + size: 64 + params: + params.yaml: + grace_312_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/312/StructureOptimization/frames.traj + hash: md5 + md5: 34f30924c8aaacd36df3710b6c3179fa + size: 230502 + - path: nodes/grace/312/StructureOptimization/node-meta.json + hash: md5 + md5: 717aa193214777075915dca1b9240b85 + size: 64 + - path: nodes/grace/312/StructureOptimization/plots.csv + hash: md5 + md5: 62281d435b8e932c9f1894e78e7e00f7 + size: 2108 + initialize_LoadDataFile_312: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_312 + deps: + - path: dataset/Ru_Ni_dft_313.xyz + hash: md5 + md5: aff5dbdd2d642960ffc50442847a937f + size: 8396 + params: + params.yaml: + initialize_LoadDataFile_312: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_312/node-meta.json + hash: md5 + md5: e7898357bf797b29b2e3d23c93500a38 + size: 64 + grace_313_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_313_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_312/node-meta.json + hash: md5 + md5: e7898357bf797b29b2e3d23c93500a38 + size: 64 + params: + params.yaml: + grace_313_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/313/StructureOptimization/frames.traj + hash: md5 + md5: c7a34368f7c3a1182a337a46e65d9d5a + size: 610939 + - path: nodes/grace/313/StructureOptimization/node-meta.json + hash: md5 + md5: ec0c7bdf8ddae5fa310dee43861585e1 + size: 64 + - path: nodes/grace/313/StructureOptimization/plots.csv + hash: md5 + md5: 58474e0771790bb4a6a13c8f4c87b5a4 + size: 5898 + initialize_LoadDataFile_314: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_314 + deps: + - path: dataset/Ru_Ni_dft_314.xyz + hash: md5 + md5: c17b3cd9da799eb1cdec0487da8e59fd + size: 8617 + params: + params.yaml: + initialize_LoadDataFile_314: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_314/node-meta.json + hash: md5 + md5: d41291d0a4019e303db19c1f9777e2e7 + size: 64 + grace_314_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_314_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_314/node-meta.json + hash: md5 + md5: d41291d0a4019e303db19c1f9777e2e7 + size: 64 + params: + params.yaml: + grace_314_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/314/StructureOptimization/frames.traj + hash: md5 + md5: a53ea621ead5f5fb96ee164449dd7cf7 + size: 237259 + - path: nodes/grace/314/StructureOptimization/node-meta.json + hash: md5 + md5: c8a8d08614cb36e6df667119948bf03e + size: 64 + - path: nodes/grace/314/StructureOptimization/plots.csv + hash: md5 + md5: 3e35e2a8526d4295348ee8b3626e635d + size: 2142 + initialize_LoadDataFile_315: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_315 + deps: + - path: dataset/Ru_Ni_dft_315.xyz + hash: md5 + md5: 9a39d3b3820f74fe8e2a2416206d9f1e + size: 8193 + params: + params.yaml: + initialize_LoadDataFile_315: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_315/node-meta.json + hash: md5 + md5: f5f6600637f37b1e2abc538c1619dd38 + size: 64 + grace_315_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_315_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_315/node-meta.json + hash: md5 + md5: f5f6600637f37b1e2abc538c1619dd38 + size: 64 + params: + params.yaml: + grace_315_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/315/StructureOptimization/frames.traj + hash: md5 + md5: bf64caebffa4a7e6c03cfc2eaac84fa7 + size: 256589 + - path: nodes/grace/315/StructureOptimization/node-meta.json + hash: md5 + md5: bf520be88d9444b0ce84b3573aabdedb + size: 64 + - path: nodes/grace/315/StructureOptimization/plots.csv + hash: md5 + md5: a26c09f0fcc330705ccd2f612392a94b + size: 2444 + initialize_LoadDataFile_316: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_316 + deps: + - path: dataset/Ru_Ni_dft_316.xyz + hash: md5 + md5: e766c1665a5a2bf31366ea66a166256f + size: 8298 + params: + params.yaml: + initialize_LoadDataFile_316: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_316/node-meta.json + hash: md5 + md5: f33b3943b7975465dff5333f57bf7b05 + size: 64 + grace_316_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_316_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_316/node-meta.json + hash: md5 + md5: f33b3943b7975465dff5333f57bf7b05 + size: 64 + params: + params.yaml: + grace_316_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/316/StructureOptimization/frames.traj + hash: md5 + md5: 92d9ecfde577c3f9cd01e487a448c860 + size: 272001 + - path: nodes/grace/316/StructureOptimization/node-meta.json + hash: md5 + md5: 1a7631bc68104a4e3d25301dc3ab216a + size: 64 + - path: nodes/grace/316/StructureOptimization/plots.csv + hash: md5 + md5: 5feebb9c2c90191ecb3f10c2d69b0050 + size: 2580 + initialize_LoadDataFile_317: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_317 + deps: + - path: dataset/Ru_Ni_dft_317.xyz + hash: md5 + md5: b41746293d746fcb84d9ab1de82cefc1 + size: 8504 + params: + params.yaml: + initialize_LoadDataFile_317: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_317/node-meta.json + hash: md5 + md5: 58bcaa7caae41ca6a9991f10cc643f80 + size: 64 + grace_317_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_317_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_317/node-meta.json + hash: md5 + md5: 58bcaa7caae41ca6a9991f10cc643f80 + size: 64 + params: + params.yaml: + grace_317_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/317/StructureOptimization/frames.traj + hash: md5 + md5: 272b30b636db0cb759afc976eeafbe94 + size: 531537 + - path: nodes/grace/317/StructureOptimization/node-meta.json + hash: md5 + md5: 97a69fc0fd9a5a7d3e91160cdadc8ca8 + size: 64 + - path: nodes/grace/317/StructureOptimization/plots.csv + hash: md5 + md5: e1bacb16d1ce6fdafb88a244c7b389f6 + size: 5041 + initialize_LoadDataFile_318: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_318 + deps: + - path: dataset/Ru_Ni_dft_318.xyz + hash: md5 + md5: c6c4bbd4a6e284f4653d77268ff77cec + size: 8604 + params: + params.yaml: + initialize_LoadDataFile_318: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_318/node-meta.json + hash: md5 + md5: 0c13449a75ae4cf990078c92bcece8ef + size: 64 + grace_318_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_318_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_318/node-meta.json + hash: md5 + md5: 0c13449a75ae4cf990078c92bcece8ef + size: 64 + params: + params.yaml: + grace_318_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/318/StructureOptimization/frames.traj + hash: md5 + md5: 15ab963afd241def11fbf0d6a82a6c2a + size: 384920 + - path: nodes/grace/318/StructureOptimization/node-meta.json + hash: md5 + md5: 128913005d553cdb19501b052755692c + size: 64 + - path: nodes/grace/318/StructureOptimization/plots.csv + hash: md5 + md5: a2a0d9cefd8ce8da8315a8385a884571 + size: 3574 + initialize_LoadDataFile_319: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_319 + deps: + - path: dataset/Ru_Ni_dft_319.xyz + hash: md5 + md5: 58f09d6eeb597ec4fc135234bb2751fb + size: 8406 + params: + params.yaml: + initialize_LoadDataFile_319: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_319/node-meta.json + hash: md5 + md5: 12bb226a500369287c3543ee3c75d58c + size: 64 + grace_319_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_319_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_319/node-meta.json + hash: md5 + md5: 12bb226a500369287c3543ee3c75d58c + size: 64 + params: + params.yaml: + grace_319_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/319/StructureOptimization/frames.traj + hash: md5 + md5: 771b0ddeb09e1007e5cb3c88ab9940fa + size: 585599 + - path: nodes/grace/319/StructureOptimization/node-meta.json + hash: md5 + md5: 1186f64fe4a3172019b6a1d6fd87dd93 + size: 64 + - path: nodes/grace/319/StructureOptimization/plots.csv + hash: md5 + md5: 57950da39f01707947e01d4c418a85d6 + size: 5633 + initialize_LoadDataFile_55: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_55 + deps: + - path: dataset/Ru_Ni_dft_31.xyz + hash: md5 + md5: 8e312ff2916570cf749b9b64098dd4b1 + size: 4727 + params: + params.yaml: + initialize_LoadDataFile_55: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_55/node-meta.json + hash: md5 + md5: 54b3b20cfc4e7fbfa572ddc85537969b + size: 64 + grace_31_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_31_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_55/node-meta.json + hash: md5 + md5: 54b3b20cfc4e7fbfa572ddc85537969b + size: 64 + params: + params.yaml: + grace_31_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/31/StructureOptimization/frames.traj + hash: md5 + md5: 5361ae81239effa3b25f783ae6378d0d + size: 144141 + - path: nodes/grace/31/StructureOptimization/node-meta.json + hash: md5 + md5: 34b0f581890cfbc7b7466fed283879fa + size: 64 + - path: nodes/grace/31/StructureOptimization/plots.csv + hash: md5 + md5: 18137b61163c3f0c879c0bc04de39aa9 + size: 2161 + initialize_LoadDataFile_320: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_320 + deps: + - path: dataset/Ru_Ni_dft_320.xyz + hash: md5 + md5: 2f6987cc38f0ca632c88c3a62a55bb36 + size: 8393 + params: + params.yaml: + initialize_LoadDataFile_320: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_320/node-meta.json + hash: md5 + md5: ca7aba1f1ce6cc35f5ff6c9e1ae0d758 + size: 64 + grace_320_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_320_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_320/node-meta.json + hash: md5 + md5: ca7aba1f1ce6cc35f5ff6c9e1ae0d758 + size: 64 + params: + params.yaml: + grace_320_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/320/StructureOptimization/frames.traj + hash: md5 + md5: c64b9736b457d10a75727966af3983eb + size: 295952 + - path: nodes/grace/320/StructureOptimization/node-meta.json + hash: md5 + md5: 484672128ccdeffa6c8cea50e57744c3 + size: 64 + - path: nodes/grace/320/StructureOptimization/plots.csv + hash: md5 + md5: f59b0dd89d32b2b1438296660843cdb0 + size: 2775 + initialize_LoadDataFile_321: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_321 + deps: + - path: dataset/Ru_Ni_dft_321.xyz + hash: md5 + md5: a46c3abfbbf5284f5dcd1201cda7d8d3 + size: 8708 + params: + params.yaml: + initialize_LoadDataFile_321: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_321/node-meta.json + hash: md5 + md5: bc26f27809ed2265715055cc174ca66c + size: 64 + grace_321_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_321_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_321/node-meta.json + hash: md5 + md5: bc26f27809ed2265715055cc174ca66c + size: 64 + params: + params.yaml: + grace_321_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/321/StructureOptimization/frames.traj + hash: md5 + md5: 0abad06c89b9fa253b36e8e765d49849 + size: 538683 + - path: nodes/grace/321/StructureOptimization/node-meta.json + hash: md5 + md5: 7ed94bb71c212ef2102d29dbf2ec0ff8 + size: 64 + - path: nodes/grace/321/StructureOptimization/plots.csv + hash: md5 + md5: ed471b4372b72d9811ca428e53876ba4 + size: 5031 + initialize_LoadDataFile_322: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_322 + deps: + - path: dataset/Ru_Ni_dft_322.xyz + hash: md5 + md5: c6345d44b6d60408d1832ff637ed88a6 + size: 8494 + params: + params.yaml: + initialize_LoadDataFile_322: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_322/node-meta.json + hash: md5 + md5: 0b0a5859336ac602b63259e9d017db56 + size: 64 + grace_322_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_322_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_322/node-meta.json + hash: md5 + md5: 0b0a5859336ac602b63259e9d017db56 + size: 64 + params: + params.yaml: + grace_322_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/322/StructureOptimization/frames.traj + hash: md5 + md5: 513d94fa771cb9858a89481dc8edff6f + size: 341831 + - path: nodes/grace/322/StructureOptimization/node-meta.json + hash: md5 + md5: 669c529c57d15a1e15a3b4739643fa12 + size: 64 + - path: nodes/grace/322/StructureOptimization/plots.csv + hash: md5 + md5: 5edd465043c3e5f88f921a291ff84140 + size: 3201 + initialize_LoadDataFile_327: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_327 + deps: + - path: dataset/Ru_Ni_dft_323.xyz + hash: md5 + md5: f805b93a588a402ae2d23b407d8b2e7c + size: 8510 + params: + params.yaml: + initialize_LoadDataFile_327: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_327/node-meta.json + hash: md5 + md5: 216d78047f68d9a815c1a16f0d9ca49a + size: 64 + grace_323_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_323_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_327/node-meta.json + hash: md5 + md5: 216d78047f68d9a815c1a16f0d9ca49a + size: 64 + params: + params.yaml: + grace_323_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/323/StructureOptimization/frames.traj + hash: md5 + md5: f03b29d6737173861273ce2379fb601c + size: 243431 + - path: nodes/grace/323/StructureOptimization/node-meta.json + hash: md5 + md5: d340a6ee5d66326b8b8b33d210bce5fe + size: 64 + - path: nodes/grace/323/StructureOptimization/plots.csv + hash: md5 + md5: 351a7b2ed96437b2e7e3bccff21b5fb2 + size: 2216 + initialize_LoadDataFile_323: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_323 + deps: + - path: dataset/Ru_Ni_dft_324.xyz + hash: md5 + md5: efd179a5fc6cededda41088c18f23498 + size: 8395 + params: + params.yaml: + initialize_LoadDataFile_323: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_323/node-meta.json + hash: md5 + md5: 06a09b3c2996bf9bb652905fa38a974e + size: 64 + grace_324_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_324_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_323/node-meta.json + hash: md5 + md5: 06a09b3c2996bf9bb652905fa38a974e + size: 64 + params: + params.yaml: + grace_324_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/324/StructureOptimization/frames.traj + hash: md5 + md5: 820e5110d9506a4e38486d48d92c75bd + size: 870476 + - path: nodes/grace/324/StructureOptimization/node-meta.json + hash: md5 + md5: 6f7236fe99e4533ab893e22f7ecf8b1f + size: 64 + - path: nodes/grace/324/StructureOptimization/plots.csv + hash: md5 + md5: 4c16db0f1631707406253ddd6a65cbb6 + size: 8534 + initialize_LoadDataFile_324: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_324 + deps: + - path: dataset/Ru_Ni_dft_325.xyz + hash: md5 + md5: 6aed0cc4fdc4cb03c5507b872f75d9c1 + size: 8616 + params: + params.yaml: + initialize_LoadDataFile_324: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_324/node-meta.json + hash: md5 + md5: 47b8450b5ade68a4e74119886a37d09a + size: 64 + grace_325_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_325_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_324/node-meta.json + hash: md5 + md5: 47b8450b5ade68a4e74119886a37d09a + size: 64 + params: + params.yaml: + grace_325_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/325/StructureOptimization/frames.traj + hash: md5 + md5: 6980829502ed70f1e6ffaffd36b0ddb4 + size: 402721 + - path: nodes/grace/325/StructureOptimization/node-meta.json + hash: md5 + md5: 863810a0a131dc3c442dc87800fafe3f + size: 64 + - path: nodes/grace/325/StructureOptimization/plots.csv + hash: md5 + md5: 21a5f0e1cfc028e9a7ec74e7bd5752b7 + size: 3745 + initialize_LoadDataFile_325: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_325 + deps: + - path: dataset/Ru_Ni_dft_326.xyz + hash: md5 + md5: af9183d93662949d2b4adf87523fb96a + size: 8181 + params: + params.yaml: + initialize_LoadDataFile_325: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_325/node-meta.json + hash: md5 + md5: c3ca49387604d7ef3f738af3552c7f55 + size: 64 + grace_326_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_326_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_325/node-meta.json + hash: md5 + md5: c3ca49387604d7ef3f738af3552c7f55 + size: 64 + params: + params.yaml: + grace_326_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/326/StructureOptimization/frames.traj + hash: md5 + md5: 876cafb8603262869a7bef0b481c5bd2 + size: 252025 + - path: nodes/grace/326/StructureOptimization/node-meta.json + hash: md5 + md5: 024bbd1d1b4ba1112f4809e4d68f7eea + size: 64 + - path: nodes/grace/326/StructureOptimization/plots.csv + hash: md5 + md5: 54dad66e75a9414f66447245ff0cbd9c + size: 2396 + initialize_LoadDataFile_326: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_326 + deps: + - path: dataset/Ru_Ni_dft_327.xyz + hash: md5 + md5: 0ce7bed1697eb0b1fa17dd9ca4613b77 + size: 8287 + params: + params.yaml: + initialize_LoadDataFile_326: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_326/node-meta.json + hash: md5 + md5: e794f4c61cbab925885d60f94beb3722 + size: 64 + grace_327_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_327_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_326/node-meta.json + hash: md5 + md5: e794f4c61cbab925885d60f94beb3722 + size: 64 + params: + params.yaml: + grace_327_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/327/StructureOptimization/frames.traj + hash: md5 + md5: c26b1a8b74f55d0183623d02d88896a3 + size: 259145 + - path: nodes/grace/327/StructureOptimization/node-meta.json + hash: md5 + md5: 5343898676b6c74dc32be2ad4dc0f419 + size: 64 + - path: nodes/grace/327/StructureOptimization/plots.csv + hash: md5 + md5: 84dc955279c5464da4f632b44f184b1f + size: 2445 + initialize_LoadDataFile_328: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_328 + deps: + - path: dataset/Ru_Ni_dft_328.xyz + hash: md5 + md5: 374d464fed35f7637edf3f0d0f682f78 + size: 8496 + params: + params.yaml: + initialize_LoadDataFile_328: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_328/node-meta.json + hash: md5 + md5: fc2e1dabbef4f9a65dfd6e9b79843791 + size: 64 + grace_328_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_328_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_328/node-meta.json + hash: md5 + md5: fc2e1dabbef4f9a65dfd6e9b79843791 + size: 64 + params: + params.yaml: + grace_328_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/328/StructureOptimization/frames.traj + hash: md5 + md5: 09bd40035549ebb4c75247566f3d9b41 + size: 299159 + - path: nodes/grace/328/StructureOptimization/node-meta.json + hash: md5 + md5: 1b2ccd4db8b0e1f87625d278e5579fd7 + size: 64 + - path: nodes/grace/328/StructureOptimization/plots.csv + hash: md5 + md5: 7d6eaf28cb2504975b5ba45920a7625d + size: 2769 + initialize_LoadDataFile_329: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_329 + deps: + - path: dataset/Ru_Ni_dft_329.xyz + hash: md5 + md5: 812a8ac29a5c729661c0d8d07fd27e8c + size: 8604 + params: + params.yaml: + initialize_LoadDataFile_329: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_329/node-meta.json + hash: md5 + md5: bda3d16f1779895eaa93d2d444d86557 + size: 64 + grace_329_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_329_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_329/node-meta.json + hash: md5 + md5: bda3d16f1779895eaa93d2d444d86557 + size: 64 + params: + params.yaml: + grace_329_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/329/StructureOptimization/frames.traj + hash: md5 + md5: 020ec7c072f115f08eaa49896217e0b8 + size: 245803 + - path: nodes/grace/329/StructureOptimization/node-meta.json + hash: md5 + md5: f44e79bddef1c18e858f0e379c3d047d + size: 64 + - path: nodes/grace/329/StructureOptimization/plots.csv + hash: md5 + md5: 827dd905cbcb61d2442d67403fd38788 + size: 2225 + initialize_LoadDataFile_165: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_165 + deps: + - path: dataset/Ru_Ni_dft_32.xyz + hash: md5 + md5: 5232f6ac4851fd13a4f917ca42cd8f61 + size: 4719 + params: + params.yaml: + initialize_LoadDataFile_165: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_165/node-meta.json + hash: md5 + md5: 4ad144efacf4a911f4328b7dc87525a8 + size: 64 + grace_32_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_32_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_165/node-meta.json + hash: md5 + md5: 4ad144efacf4a911f4328b7dc87525a8 + size: 64 + params: + params.yaml: + grace_32_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/32/StructureOptimization/frames.traj + hash: md5 + md5: d2331b20a28a8ba1fc872ead3029a95c + size: 177688 + - path: nodes/grace/32/StructureOptimization/node-meta.json + hash: md5 + md5: 52bebee1a1b6cf9fedc82bbaf490a4e9 + size: 64 + - path: nodes/grace/32/StructureOptimization/plots.csv + hash: md5 + md5: 2e7b384eb9a41fc8d29de8b11185eb57 + size: 2707 + initialize_LoadDataFile_330: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_330 + deps: + - path: dataset/Ru_Ni_dft_330.xyz + hash: md5 + md5: 7746b2f400233b6494925e2fac603b37 + size: 8394 + params: + params.yaml: + initialize_LoadDataFile_330: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_330/node-meta.json + hash: md5 + md5: ca83f2de6c936b0ceaac49fee0b6f58b + size: 64 + grace_330_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_330_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_330/node-meta.json + hash: md5 + md5: ca83f2de6c936b0ceaac49fee0b6f58b + size: 64 + params: + params.yaml: + grace_330_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/330/StructureOptimization/frames.traj + hash: md5 + md5: e60551ce4d8baf1cd0ea05fe4973f578 + size: 300186 + - path: nodes/grace/330/StructureOptimization/node-meta.json + hash: md5 + md5: d2a5e53e913de3ad3588f9822e278153 + size: 64 + - path: nodes/grace/330/StructureOptimization/plots.csv + hash: md5 + md5: ce7dbd7b1394ed6359dd3f119f1c174b + size: 2805 + initialize_LoadDataFile_331: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_331 + deps: + - path: dataset/Ru_Ni_dft_331.xyz + hash: md5 + md5: 75ecb6f4c0461fbce74e70b6f59f58bb + size: 8499 + params: + params.yaml: + initialize_LoadDataFile_331: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_331/node-meta.json + hash: md5 + md5: 6c184e2d18b37b86d003a6a0e604208a + size: 64 + grace_331_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_331_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_331/node-meta.json + hash: md5 + md5: 6c184e2d18b37b86d003a6a0e604208a + size: 64 + params: + params.yaml: + grace_331_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/331/StructureOptimization/frames.traj + hash: md5 + md5: 8a071e0e1129e1c13ce260da05999260 + size: 794007 + - path: nodes/grace/331/StructureOptimization/node-meta.json + hash: md5 + md5: 966b91ac5706d095db8c5d9afd6c7d4e + size: 64 + - path: nodes/grace/331/StructureOptimization/plots.csv + hash: md5 + md5: 85af72b9150eb7b9658d58a995ad5761 + size: 7688 + initialize_LoadDataFile_332: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_332 + deps: + - path: dataset/Ru_Ni_dft_332.xyz + hash: md5 + md5: a14f350da530a17b4326dc382a3d2de2 + size: 8498 + params: + params.yaml: + initialize_LoadDataFile_332: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_332/node-meta.json + hash: md5 + md5: eff3f21b1df5cd1db1243723f85d71c0 + size: 64 + grace_332_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_332_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_332/node-meta.json + hash: md5 + md5: eff3f21b1df5cd1db1243723f85d71c0 + size: 64 + params: + params.yaml: + grace_332_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/332/StructureOptimization/frames.traj + hash: md5 + md5: 230ad0ec04b09f84ae833339be1db155 + size: 441121 + - path: nodes/grace/332/StructureOptimization/node-meta.json + hash: md5 + md5: 308088f3b0c8ea616b9d7eabacec04c8 + size: 64 + - path: nodes/grace/332/StructureOptimization/plots.csv + hash: md5 + md5: dc1c0157d73db6ef171bda9517f894a7 + size: 4173 + initialize_LoadDataFile_333: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_333 + deps: + - path: dataset/Ru_Ni_dft_333.xyz + hash: md5 + md5: 8901212543af03f6eb58f6516b8a8343 + size: 8514 + params: + params.yaml: + initialize_LoadDataFile_333: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_333/node-meta.json + hash: md5 + md5: eb5f120800cda1444a67b946fcc64682 + size: 64 + grace_333_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_333_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_333/node-meta.json + hash: md5 + md5: eb5f120800cda1444a67b946fcc64682 + size: 64 + params: + params.yaml: + grace_333_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/333/StructureOptimization/frames.traj + hash: md5 + md5: 776c14befb3b7cd6a4508d21a5e8a2b9 + size: 880674 + - path: nodes/grace/333/StructureOptimization/node-meta.json + hash: md5 + md5: 91821c98ccb166ee42c1b69b630fc027 + size: 64 + - path: nodes/grace/333/StructureOptimization/plots.csv + hash: md5 + md5: d8edf385aa413f32b84023a2c0d0bc9a + size: 8452 + initialize_LoadDataFile_335: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_335 + deps: + - path: dataset/Ru_Ni_dft_334.xyz + hash: md5 + md5: beb7cad9ffe6d660abfcd1671c6575bf + size: 8399 + params: + params.yaml: + initialize_LoadDataFile_335: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_335/node-meta.json + hash: md5 + md5: b385dff3ae661f5b1f564b57dcd374fe + size: 64 + grace_334_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_334_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_335/node-meta.json + hash: md5 + md5: b385dff3ae661f5b1f564b57dcd374fe + size: 64 + params: + params.yaml: + grace_334_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/334/StructureOptimization/frames.traj + hash: md5 + md5: 717c2eb938cfed629afa0c5988b9a03b + size: 236433 + - path: nodes/grace/334/StructureOptimization/node-meta.json + hash: md5 + md5: 972319982c490a296f3481f17660c2d8 + size: 64 + - path: nodes/grace/334/StructureOptimization/plots.csv + hash: md5 + md5: 833ad9e8de8e512e73c78a0d5628069b + size: 2176 + initialize_LoadDataFile_334: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_334 + deps: + - path: dataset/Ru_Ni_dft_335.xyz + hash: md5 + md5: 4261904e5c6314d172c7e8855cf53925 + size: 8606 + params: + params.yaml: + initialize_LoadDataFile_334: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_334/node-meta.json + hash: md5 + md5: 5bc7fb1fe2152c156f310ac7e319782f + size: 64 + grace_335_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_335_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_334/node-meta.json + hash: md5 + md5: 5bc7fb1fe2152c156f310ac7e319782f + size: 64 + params: + params.yaml: + grace_335_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/335/StructureOptimization/frames.traj + hash: md5 + md5: 1ff8d0533442d34c226a59cdb2990033 + size: 380587 + - path: nodes/grace/335/StructureOptimization/node-meta.json + hash: md5 + md5: 65d65fc8fd508bff7b9bd41eebd22709 + size: 64 + - path: nodes/grace/335/StructureOptimization/plots.csv + hash: md5 + md5: e0c5c48c95be2a78cdfbb41543796488 + size: 3540 + initialize_LoadDataFile_336: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_336 + deps: + - path: dataset/Ru_Ni_dft_336.xyz + hash: md5 + md5: e56eca567064b0e03454a9a049b5cdac + size: 8402 + params: + params.yaml: + initialize_LoadDataFile_336: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_336/node-meta.json + hash: md5 + md5: 43e36f44b29d19b10f2554f2f089485d + size: 64 + grace_336_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_336_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_336/node-meta.json + hash: md5 + md5: 43e36f44b29d19b10f2554f2f089485d + size: 64 + params: + params.yaml: + grace_336_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/336/StructureOptimization/frames.traj + hash: md5 + md5: 0e30471867fb4ba521add4b4678db23b + size: 232393 + - path: nodes/grace/336/StructureOptimization/node-meta.json + hash: md5 + md5: 0b8c6368536c58f750ee8ff259ebe41b + size: 64 + - path: nodes/grace/336/StructureOptimization/plots.csv + hash: md5 + md5: 77522986ede2ce7e715be08c01e5f512 + size: 2137 + initialize_LoadDataFile_337: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_337 + deps: + - path: dataset/Ru_Ni_dft_337.xyz + hash: md5 + md5: 23d583d3746bec44eedfda31ed0809d1 + size: 8179 + params: + params.yaml: + initialize_LoadDataFile_337: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_337/node-meta.json + hash: md5 + md5: a15bbb78743751499f3d91c15a5df59d + size: 64 + grace_337_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_337_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_337/node-meta.json + hash: md5 + md5: a15bbb78743751499f3d91c15a5df59d + size: 64 + params: + params.yaml: + grace_337_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/337/StructureOptimization/frames.traj + hash: md5 + md5: ca672cd8a83e469f167b685760130f7c + size: 206410 + - path: nodes/grace/337/StructureOptimization/node-meta.json + hash: md5 + md5: 56688c2ed3d0a775b14f765371cb4b95 + size: 64 + - path: nodes/grace/337/StructureOptimization/plots.csv + hash: md5 + md5: 604a1fa13667b1771b78e32633e32054 + size: 1930 + initialize_LoadDataFile_338: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_338 + deps: + - path: dataset/Ru_Ni_dft_338.xyz + hash: md5 + md5: d75d8972c655da86a502e6efe8800106 + size: 8285 + params: + params.yaml: + initialize_LoadDataFile_338: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_338/node-meta.json + hash: md5 + md5: 1c454a00a9fc0c0a345fd70a7db7a9e9 + size: 64 + grace_338_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_338_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_338/node-meta.json + hash: md5 + md5: 1c454a00a9fc0c0a345fd70a7db7a9e9 + size: 64 + params: + params.yaml: + grace_338_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/338/StructureOptimization/frames.traj + hash: md5 + md5: a8fb89e3ea4d26f006decf165cd98475 + size: 259087 + - path: nodes/grace/338/StructureOptimization/node-meta.json + hash: md5 + md5: 5832beea31949178823ab3ce57aa454b + size: 64 + - path: nodes/grace/338/StructureOptimization/plots.csv + hash: md5 + md5: 414d1eed01f656a95fdb34bd17d52750 + size: 2430 + initialize_LoadDataFile_339: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_339 + deps: + - path: dataset/Ru_Ni_dft_339.xyz + hash: md5 + md5: d46f64ed1cd346299c0b19e05c131b15 + size: 8609 + params: + params.yaml: + initialize_LoadDataFile_339: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_339/node-meta.json + hash: md5 + md5: 7bf3ffce585818a2daeb3b107d7169fd + size: 64 + grace_339_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_339_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_339/node-meta.json + hash: md5 + md5: 7bf3ffce585818a2daeb3b107d7169fd + size: 64 + params: + params.yaml: + grace_339_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/339/StructureOptimization/frames.traj + hash: md5 + md5: 9c326403538089a8296d5f4a66be8258 + size: 437300 + - path: nodes/grace/339/StructureOptimization/node-meta.json + hash: md5 + md5: 85bd5eef4a769e9ec4c4c820cccff325 + size: 64 + - path: nodes/grace/339/StructureOptimization/plots.csv + hash: md5 + md5: d45ad21a2082154d58eb8cbe54b688b6 + size: 4074 + initialize_LoadDataFile_68: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_68 + deps: + - path: dataset/Ru_Ni_dft_33.xyz + hash: md5 + md5: 3f908ff2e8d9419bb15bc2a8a1bb2935 + size: 4727 + params: + params.yaml: + initialize_LoadDataFile_68: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_68/node-meta.json + hash: md5 + md5: f9ad8188189bd04da44aafb3e77d7b41 + size: 64 + grace_33_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_33_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_68/node-meta.json + hash: md5 + md5: f9ad8188189bd04da44aafb3e77d7b41 + size: 64 + params: + params.yaml: + grace_33_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/33/StructureOptimization/frames.traj + hash: md5 + md5: f2d069360376d8217ceda896891699d4 + size: 126064 + - path: nodes/grace/33/StructureOptimization/node-meta.json + hash: md5 + md5: 515fa1ce4c7663822ff6edf6fac22129 + size: 64 + - path: nodes/grace/33/StructureOptimization/plots.csv + hash: md5 + md5: a6d00cd3371fdd6b5a7b6efc9f05f9e1 + size: 1834 + initialize_LoadDataFile_340: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_340 + deps: + - path: dataset/Ru_Ni_dft_340.xyz + hash: md5 + md5: e0fdd9592d7e9f4d4296424396164117 + size: 8499 + params: + params.yaml: + initialize_LoadDataFile_340: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_340/node-meta.json + hash: md5 + md5: 3813183a4393c963ac5c968ba7955f11 + size: 64 + grace_340_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_340_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_340/node-meta.json + hash: md5 + md5: 3813183a4393c963ac5c968ba7955f11 + size: 64 + params: + params.yaml: + grace_340_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/340/StructureOptimization/frames.traj + hash: md5 + md5: 805861b040917142b69d33e1d18e8dd5 + size: 372224 + - path: nodes/grace/340/StructureOptimization/node-meta.json + hash: md5 + md5: 403bfe9b8abbb5ec3f174c9e8feedffe + size: 64 + - path: nodes/grace/340/StructureOptimization/plots.csv + hash: md5 + md5: 5ebf0174158ee484ac628f38ad53d25e + size: 3474 + initialize_LoadDataFile_341: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_341 + deps: + - path: dataset/Ru_Ni_dft_341.xyz + hash: md5 + md5: 4834633e5a1d6999913149d876981b71 + size: 8603 + params: + params.yaml: + initialize_LoadDataFile_341: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_341/node-meta.json + hash: md5 + md5: 758cb112021e6a3218b24a237ae35cf6 + size: 64 + grace_341_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_341_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_341/node-meta.json + hash: md5 + md5: 758cb112021e6a3218b24a237ae35cf6 + size: 64 + params: + params.yaml: + grace_341_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/341/StructureOptimization/frames.traj + hash: md5 + md5: 74ca7de5f13fd4fdb18ab2434f8914ca + size: 584592 + - path: nodes/grace/341/StructureOptimization/node-meta.json + hash: md5 + md5: fa29a71f66e6d03cecc5733818b0f708 + size: 64 + - path: nodes/grace/341/StructureOptimization/plots.csv + hash: md5 + md5: 2954ca8a3a7e2e505eb2a5b87e126f48 + size: 5572 + initialize_LoadDataFile_342: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_342 + deps: + - path: dataset/Ru_Ni_dft_342.xyz + hash: md5 + md5: 65530d4cc893fb4d9b1623efe1697b34 + size: 8292 + params: + params.yaml: + initialize_LoadDataFile_342: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_342/node-meta.json + hash: md5 + md5: fb95a255c1ba04475ecb00d58bb4cf6c + size: 64 + grace_342_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_342_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_342/node-meta.json + hash: md5 + md5: fb95a255c1ba04475ecb00d58bb4cf6c + size: 64 + params: + params.yaml: + grace_342_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/342/StructureOptimization/frames.traj + hash: md5 + md5: f1664556666387b9ec800c88fa66001a + size: 204531 + - path: nodes/grace/342/StructureOptimization/node-meta.json + hash: md5 + md5: a3e5f64162f061a77dd0e68a79e16923 + size: 64 + - path: nodes/grace/342/StructureOptimization/plots.csv + hash: md5 + md5: 6c5a06fbc7c5d0c33d2fc88dc7995d31 + size: 1893 + initialize_LoadDataFile_343: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_343 + deps: + - path: dataset/Ru_Ni_dft_343.xyz + hash: md5 + md5: 80aa149aae8a0745fbe3fb57f0af73bd + size: 8499 + params: + params.yaml: + initialize_LoadDataFile_343: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_343/node-meta.json + hash: md5 + md5: d1f166ff396e09a68d2930f927f7b344 + size: 64 + grace_343_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_343_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_343/node-meta.json + hash: md5 + md5: d1f166ff396e09a68d2930f927f7b344 + size: 64 + params: + params.yaml: + grace_343_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/343/StructureOptimization/frames.traj + hash: md5 + md5: 0e765fb186bad30f143f4a4dc0c4110e + size: 282011 + - path: nodes/grace/343/StructureOptimization/node-meta.json + hash: md5 + md5: 5b28bfb2ff0f8d089e483be199218508 + size: 64 + - path: nodes/grace/343/StructureOptimization/plots.csv + hash: md5 + md5: ed05998577494b0899b6c7095d444c08 + size: 2605 + initialize_LoadDataFile_344: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_344 + deps: + - path: dataset/Ru_Ni_dft_344.xyz + hash: md5 + md5: 6fdb7e8f20a15a0395c0f81757764ccd + size: 8499 + params: + params.yaml: + initialize_LoadDataFile_344: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_344/node-meta.json + hash: md5 + md5: 595d49eb27ad27f129049c0187ffb4f6 + size: 64 + grace_344_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_344_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_344/node-meta.json + hash: md5 + md5: 595d49eb27ad27f129049c0187ffb4f6 + size: 64 + params: + params.yaml: + grace_344_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/344/StructureOptimization/frames.traj + hash: md5 + md5: c0a87267468be66f1e4892319d8d47f2 + size: 268962 + - path: nodes/grace/344/StructureOptimization/node-meta.json + hash: md5 + md5: a04b8d3cad7a6b2ca706f0ed776abc17 + size: 64 + - path: nodes/grace/344/StructureOptimization/plots.csv + hash: md5 + md5: 4176a610b9e355231357d342c858f024 + size: 2468 + initialize_LoadDataFile_345: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_345 + deps: + - path: dataset/Ru_Ni_dft_345.xyz + hash: md5 + md5: 6dc4e4926136a4f07ee73b5c614efadd + size: 8392 + params: + params.yaml: + initialize_LoadDataFile_345: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_345/node-meta.json + hash: md5 + md5: 68a5635c0560d91a58582b6d582b04e3 + size: 64 + grace_345_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_345_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_345/node-meta.json + hash: md5 + md5: 68a5635c0560d91a58582b6d582b04e3 + size: 64 + params: + params.yaml: + grace_345_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/345/StructureOptimization/frames.traj + hash: md5 + md5: e012d6502d644282623bf0ce385ebddf + size: 478719 + - path: nodes/grace/345/StructureOptimization/node-meta.json + hash: md5 + md5: cefb43c5a205deec4627d6b7b5b3b489 + size: 64 + - path: nodes/grace/345/StructureOptimization/plots.csv + hash: md5 + md5: dbf5a0cb269ca89759d0a447ad8efb87 + size: 4625 + initialize_LoadDataFile_346: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_346 + deps: + - path: dataset/Ru_Ni_dft_346.xyz + hash: md5 + md5: 3a12f513715c170776042c26b384bd21 + size: 8191 + params: + params.yaml: + initialize_LoadDataFile_346: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_346/node-meta.json + hash: md5 + md5: f5e5813eb3e5407a725f325a6b70f371 + size: 64 + grace_346_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_346_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_346/node-meta.json + hash: md5 + md5: f5e5813eb3e5407a725f325a6b70f371 + size: 64 + params: + params.yaml: + grace_346_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/346/StructureOptimization/frames.traj + hash: md5 + md5: 8399eb0f8a2a2fcfd4f7488e4db234e3 + size: 175904 + - path: nodes/grace/346/StructureOptimization/node-meta.json + hash: md5 + md5: e0c64a5e2c621bd475a875ccedaa54c4 + size: 64 + - path: nodes/grace/346/StructureOptimization/plots.csv + hash: md5 + md5: 7ad302ba5356dfa27f82928d53cc7282 + size: 1762 + initialize_LoadDataFile_347: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_347 + deps: + - path: dataset/Ru_Ni_dft_347.xyz + hash: md5 + md5: db44c88a6b45e9a7943872bab07d0485 + size: 8509 + params: + params.yaml: + initialize_LoadDataFile_347: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_347/node-meta.json + hash: md5 + md5: 124305cc95e022d20ce466c5142e76f3 + size: 64 + grace_347_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_347_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_347/node-meta.json + hash: md5 + md5: 124305cc95e022d20ce466c5142e76f3 + size: 64 + params: + params.yaml: + grace_347_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/347/StructureOptimization/frames.traj + hash: md5 + md5: 8e4afb5c913462fddc8ea0e723d20195 + size: 269255 + - path: nodes/grace/347/StructureOptimization/node-meta.json + hash: md5 + md5: 87f600e720ee28f914277f3e84c20bfa + size: 64 + - path: nodes/grace/347/StructureOptimization/plots.csv + hash: md5 + md5: 77ca960726c92063e8078a47468e4e81 + size: 2475 + initialize_LoadDataFile_348: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_348 + deps: + - path: dataset/Ru_Ni_dft_348.xyz + hash: md5 + md5: efbfa5de8c770a85a21efc59af8e5bfb + size: 8603 + params: + params.yaml: + initialize_LoadDataFile_348: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_348/node-meta.json + hash: md5 + md5: fe99eb0d8e72b752aab12d47affcde0d + size: 64 + grace_348_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_348_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_348/node-meta.json + hash: md5 + md5: fe99eb0d8e72b752aab12d47affcde0d + size: 64 + params: + params.yaml: + grace_348_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/348/StructureOptimization/frames.traj + hash: md5 + md5: 9d3b48817c18995a1148f499f63cdeda + size: 358843 + - path: nodes/grace/348/StructureOptimization/node-meta.json + hash: md5 + md5: fed132aeb0412fffd1b692bb05a73dde + size: 64 + - path: nodes/grace/348/StructureOptimization/plots.csv + hash: md5 + md5: b5d64cab242d364c2cabe1128f8f3022 + size: 3325 + initialize_LoadDataFile_349: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_349 + deps: + - path: dataset/Ru_Ni_dft_349.xyz + hash: md5 + md5: 5c970ce878f924d9f12803caf6970b74 + size: 8506 + params: + params.yaml: + initialize_LoadDataFile_349: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_349/node-meta.json + hash: md5 + md5: eaef3dd22c71dbe3a8ae612b6bdbcbe3 + size: 64 + grace_349_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_349_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_349/node-meta.json + hash: md5 + md5: eaef3dd22c71dbe3a8ae612b6bdbcbe3 + size: 64 + params: + params.yaml: + grace_349_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/349/StructureOptimization/frames.traj + hash: md5 + md5: 91d8e2e5433947272b39236e3a5b83d0 + size: 316590 + - path: nodes/grace/349/StructureOptimization/node-meta.json + hash: md5 + md5: f65dc12b8b9f6baed35c1253f697f50a + size: 64 + - path: nodes/grace/349/StructureOptimization/plots.csv + hash: md5 + md5: 0a88992687cdc9f5388cfa31344b69fb + size: 2936 + initialize_LoadDataFile_30: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_30 + deps: + - path: dataset/Ru_Ni_dft_34.xyz + hash: md5 + md5: 4435859f304dc57073c9368fb8417c48 + size: 4936 + params: + params.yaml: + initialize_LoadDataFile_30: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_30/node-meta.json + hash: md5 + md5: 8d856aed509b16713d1bef33f0e6ff0c + size: 64 + grace_34_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_34_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_30/node-meta.json + hash: md5 + md5: 8d856aed509b16713d1bef33f0e6ff0c + size: 64 + params: + params.yaml: + grace_34_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/34/StructureOptimization/frames.traj + hash: md5 + md5: b434dd96adc6b059e1861bd9e63b4040 + size: 240129 + - path: nodes/grace/34/StructureOptimization/node-meta.json + hash: md5 + md5: f633a26b6fe7bdbd7f81d70c91803fb1 + size: 64 + - path: nodes/grace/34/StructureOptimization/plots.csv + hash: md5 + md5: 1f938d8ac58f8ca6329f20494c77bb7d + size: 3621 + initialize_LoadDataFile_350: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_350 + deps: + - path: dataset/Ru_Ni_dft_350.xyz + hash: md5 + md5: 7d64b982fc7acf2f6925a7461f57cf87 + size: 8389 + params: + params.yaml: + initialize_LoadDataFile_350: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_350/node-meta.json + hash: md5 + md5: 1f1f91308913419ac1f927e621724c6b + size: 64 + grace_350_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_350_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_350/node-meta.json + hash: md5 + md5: 1f1f91308913419ac1f927e621724c6b + size: 64 + params: + params.yaml: + grace_350_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/350/StructureOptimization/frames.traj + hash: md5 + md5: 82fef5f88087585b7d82ceb0137fd90a + size: 278924 + - path: nodes/grace/350/StructureOptimization/node-meta.json + hash: md5 + md5: e5c6d52f3778d7ed433556ac93fd95ee + size: 64 + - path: nodes/grace/350/StructureOptimization/plots.csv + hash: md5 + md5: c10ae815dab1010a6174b1568cd5b927 + size: 2614 + initialize_LoadDataFile_351: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_351 + deps: + - path: dataset/Ru_Ni_dft_351.xyz + hash: md5 + md5: 5b57f223e984d81eea3048fc76ca4371 + size: 8714 + params: + params.yaml: + initialize_LoadDataFile_351: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_351/node-meta.json + hash: md5 + md5: 3cfeb52c84e3f752fe2e44c16239055f + size: 64 + grace_351_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_351_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_351/node-meta.json + hash: md5 + md5: 3cfeb52c84e3f752fe2e44c16239055f + size: 64 + params: + params.yaml: + grace_351_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/351/StructureOptimization/frames.traj + hash: md5 + md5: 883f95b950b79023690d50cb372fc021 + size: 849985 + - path: nodes/grace/351/StructureOptimization/node-meta.json + hash: md5 + md5: 1ea470a38a38deda7673075cc69cd586 + size: 64 + - path: nodes/grace/351/StructureOptimization/plots.csv + hash: md5 + md5: bc3ba46f95a0ae22e99524e58882add2 + size: 8117 + initialize_LoadDataFile_352: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_352 + deps: + - path: dataset/Ru_Ni_dft_352.xyz + hash: md5 + md5: 4c7fd8d322159b817f1a365ddc0659cf + size: 8501 + params: + params.yaml: + initialize_LoadDataFile_352: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_352/node-meta.json + hash: md5 + md5: 2924490a3357f2cb17f6b1dd07f3da40 + size: 64 + grace_352_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_352_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_352/node-meta.json + hash: md5 + md5: 2924490a3357f2cb17f6b1dd07f3da40 + size: 64 + params: + params.yaml: + grace_352_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/352/StructureOptimization/frames.traj + hash: md5 + md5: f78ec2f72cbc331062534c69f1124cfc + size: 290450 + - path: nodes/grace/352/StructureOptimization/node-meta.json + hash: md5 + md5: 0f4dbc46c6ed6cbe4c4e953b3702644e + size: 64 + - path: nodes/grace/352/StructureOptimization/plots.csv + hash: md5 + md5: 05c10486c757a51baa3ddb1a27340832 + size: 2699 + initialize_LoadDataFile_354: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_354 + deps: + - path: dataset/Ru_Ni_dft_353.xyz + hash: md5 + md5: 76646b23f90697ae4b0972affd427a1d + size: 8499 + params: + params.yaml: + initialize_LoadDataFile_354: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_354/node-meta.json + hash: md5 + md5: f9a547013b339a2092afcbec588b8c74 + size: 64 + grace_353_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_353_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_354/node-meta.json + hash: md5 + md5: f9a547013b339a2092afcbec588b8c74 + size: 64 + params: + params.yaml: + grace_353_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/353/StructureOptimization/frames.traj + hash: md5 + md5: 6fddfa7569a1c81bbbd864ed76faba53 + size: 880188 + - path: nodes/grace/353/StructureOptimization/node-meta.json + hash: md5 + md5: 6df6817bca515ce397064a976dcc50cc + size: 64 + - path: nodes/grace/353/StructureOptimization/plots.csv + hash: md5 + md5: cfb30479e9be1c08f72ba7b435fa379a + size: 8586 + initialize_LoadDataFile_353: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_353 + deps: + - path: dataset/Ru_Ni_dft_354.xyz + hash: md5 + md5: 8eec69e1dfabe77224ae14f7eea03436 + size: 8510 + params: + params.yaml: + initialize_LoadDataFile_353: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_353/node-meta.json + hash: md5 + md5: 6bcbfe6c1da0f5471dd8d1eef1021360 + size: 64 + grace_354_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_354_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_353/node-meta.json + hash: md5 + md5: 6bcbfe6c1da0f5471dd8d1eef1021360 + size: 64 + params: + params.yaml: + grace_354_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/354/StructureOptimization/frames.traj + hash: md5 + md5: 39120e008bfc48ef3f3372668250a308 + size: 230519 + - path: nodes/grace/354/StructureOptimization/node-meta.json + hash: md5 + md5: 8d9082dcffbdd92b580b71746d40caf4 + size: 64 + - path: nodes/grace/354/StructureOptimization/plots.csv + hash: md5 + md5: 3ca1085b33aa89401bde4ad9aedc4cf1 + size: 2107 + initialize_LoadDataFile_355: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_355 + deps: + - path: dataset/Ru_Ni_dft_355.xyz + hash: md5 + md5: 92c13eaf985a52e9056a3186912309e6 + size: 8394 + params: + params.yaml: + initialize_LoadDataFile_355: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_355/node-meta.json + hash: md5 + md5: 54ff83a21093a495e74b2623dff5d7d0 + size: 64 + grace_355_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_355_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_355/node-meta.json + hash: md5 + md5: 54ff83a21093a495e74b2623dff5d7d0 + size: 64 + params: + params.yaml: + grace_355_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/355/StructureOptimization/frames.traj + hash: md5 + md5: dadf1a821dfaa16c4944f76867b209c7 + size: 300292 + - path: nodes/grace/355/StructureOptimization/node-meta.json + hash: md5 + md5: b040f085d9d350e295d707299e253480 + size: 64 + - path: nodes/grace/355/StructureOptimization/plots.csv + hash: md5 + md5: 19611d8d6adbdc0b96629266ecb93e35 + size: 2806 + initialize_LoadDataFile_356: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_356 + deps: + - path: dataset/Ru_Ni_dft_356.xyz + hash: md5 + md5: 7b5c8de145dd91f0231bda9f48201fc0 + size: 8182 + params: + params.yaml: + initialize_LoadDataFile_356: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_356/node-meta.json + hash: md5 + md5: 52d92c3a12f115213cc31e82797cd6ea + size: 64 + grace_356_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_356_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_356/node-meta.json + hash: md5 + md5: 52d92c3a12f115213cc31e82797cd6ea + size: 64 + params: + params.yaml: + grace_356_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/356/StructureOptimization/frames.traj + hash: md5 + md5: 67d9c2def7a46965842d9b4765897f5e + size: 175690 + - path: nodes/grace/356/StructureOptimization/node-meta.json + hash: md5 + md5: 7431b0fb67c571e803135cc9b76709db + size: 64 + - path: nodes/grace/356/StructureOptimization/plots.csv + hash: md5 + md5: c33c6f39514e68d66f9f0550ce98fad2 + size: 1764 + initialize_LoadDataFile_358: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_358 + deps: + - path: dataset/Ru_Ni_dft_357.xyz + hash: md5 + md5: 30b9b097bd51253e68f4bd188a77814d + size: 8405 + params: + params.yaml: + initialize_LoadDataFile_358: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_358/node-meta.json + hash: md5 + md5: 4e63683df62269742e4a479f8cd97e6f + size: 64 + grace_357_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_357_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_358/node-meta.json + hash: md5 + md5: 4e63683df62269742e4a479f8cd97e6f + size: 64 + params: + params.yaml: + grace_357_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/357/StructureOptimization/frames.traj + hash: md5 + md5: 009d6c9677e4e960d6210722a5e4fe94 + size: 270671 + - path: nodes/grace/357/StructureOptimization/node-meta.json + hash: md5 + md5: b4764540b613cfef7f62f90e0dafff81 + size: 64 + - path: nodes/grace/357/StructureOptimization/plots.csv + hash: md5 + md5: bebc5e76f5ff6b92073e2b868c83e2ef + size: 2523 + initialize_LoadDataFile_357: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_357 + deps: + - path: dataset/Ru_Ni_dft_358.xyz + hash: md5 + md5: a17eefe9cda2924b3f688e447ef54361 + size: 8395 + params: + params.yaml: + initialize_LoadDataFile_357: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_357/node-meta.json + hash: md5 + md5: 67deaca38553c537b104f0331ff96ac8 + size: 64 + grace_358_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_358_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_357/node-meta.json + hash: md5 + md5: 67deaca38553c537b104f0331ff96ac8 + size: 64 + params: + params.yaml: + grace_358_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/358/StructureOptimization/frames.traj + hash: md5 + md5: cabfe7e31caec57512e240c12ffc9651 + size: 870223 + - path: nodes/grace/358/StructureOptimization/node-meta.json + hash: md5 + md5: 57b8bc939f8c5c81ac7e96f712631dfa + size: 64 + - path: nodes/grace/358/StructureOptimization/plots.csv + hash: md5 + md5: 2982a10cb428efc83c82216ba4df844e + size: 8494 + initialize_LoadDataFile_359: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_359 + deps: + - path: dataset/Ru_Ni_dft_359.xyz + hash: md5 + md5: d0bc7688ef7b5062a68e3ae01a10bb52 + size: 8496 + params: + params.yaml: + initialize_LoadDataFile_359: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_359/node-meta.json + hash: md5 + md5: f440d9364c4df23178aa911ba1140fef + size: 64 + grace_359_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_359_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_359/node-meta.json + hash: md5 + md5: f440d9364c4df23178aa911ba1140fef + size: 64 + params: + params.yaml: + grace_359_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/359/StructureOptimization/frames.traj + hash: md5 + md5: 9df39855e8ac04a6740aeb5806e0fbbd + size: 234542 + - path: nodes/grace/359/StructureOptimization/node-meta.json + hash: md5 + md5: ab67e03c119c19b69384144db13b424f + size: 64 + - path: nodes/grace/359/StructureOptimization/plots.csv + hash: md5 + md5: 04855a60ebdbf1342d79b159f012a2d2 + size: 2147 + initialize_LoadDataFile_67: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_67 + deps: + - path: dataset/Ru_Ni_dft_35.xyz + hash: md5 + md5: f0f79a80942e4aa7cd905cd03f89ea23 + size: 4831 + params: + params.yaml: + initialize_LoadDataFile_67: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_67/node-meta.json + hash: md5 + md5: 810efc1cb9180bd594fd95e2b29f6798 + size: 64 + grace_35_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_35_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_67/node-meta.json + hash: md5 + md5: 810efc1cb9180bd594fd95e2b29f6798 + size: 64 + params: + params.yaml: + grace_35_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/35/StructureOptimization/frames.traj + hash: md5 + md5: e748ec35c9d7ce1fa5c5aea218db32ab + size: 367602 + - path: nodes/grace/35/StructureOptimization/node-meta.json + hash: md5 + md5: 363fd20b6fbaa705f05ddcd0c522aef1 + size: 64 + - path: nodes/grace/35/StructureOptimization/plots.csv + hash: md5 + md5: 2fbd3ad06245aebb13fd4783774a0c28 + size: 5733 + initialize_LoadDataFile_360: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_360 + deps: + - path: dataset/Ru_Ni_dft_360.xyz + hash: md5 + md5: bd82e5a328cddb3469fb74f058f85da3 + size: 8405 + params: + params.yaml: + initialize_LoadDataFile_360: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_360/node-meta.json + hash: md5 + md5: b48506c326aa6c112d7fea89c47ed69b + size: 64 + grace_360_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_360_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_360/node-meta.json + hash: md5 + md5: b48506c326aa6c112d7fea89c47ed69b + size: 64 + params: + params.yaml: + grace_360_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/360/StructureOptimization/frames.traj + hash: md5 + md5: f3f728cf410f2a492f0beb04ae72f31f + size: 245257 + - path: nodes/grace/360/StructureOptimization/node-meta.json + hash: md5 + md5: 6f6e2691e37b7cced6ba99f8729b5db6 + size: 64 + - path: nodes/grace/360/StructureOptimization/plots.csv + hash: md5 + md5: cce7027264ee625aa9c22ec17383def1 + size: 2266 + initialize_LoadDataFile_361: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_361 + deps: + - path: dataset/Ru_Ni_dft_361.xyz + hash: md5 + md5: a6d4ee7987a46e552224a563a229d4ff + size: 8185 + params: + params.yaml: + initialize_LoadDataFile_361: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_361/node-meta.json + hash: md5 + md5: 014a7f3104de7f10399d70ed2bd1bd1c + size: 64 + grace_361_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_361_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_361/node-meta.json + hash: md5 + md5: 014a7f3104de7f10399d70ed2bd1bd1c + size: 64 + params: + params.yaml: + grace_361_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/361/StructureOptimization/frames.traj + hash: md5 + md5: 90cf58d89359888d5509c53a708d724d + size: 202289 + - path: nodes/grace/361/StructureOptimization/node-meta.json + hash: md5 + md5: 1edd8e7c30bcaa685e28484bde77f57c + size: 64 + - path: nodes/grace/361/StructureOptimization/plots.csv + hash: md5 + md5: 57d3b40486f2ef2b9198e44e296fed3e + size: 1881 + initialize_LoadDataFile_362: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_362 + deps: + - path: dataset/Ru_Ni_dft_362.xyz + hash: md5 + md5: 728a3201aa01c80f988ee741d4838d8e + size: 8184 + params: + params.yaml: + initialize_LoadDataFile_362: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_362/node-meta.json + hash: md5 + md5: 7224ee174bd1e59edda94fe08520e8d1 + size: 64 + grace_362_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_362_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_362/node-meta.json + hash: md5 + md5: 7224ee174bd1e59edda94fe08520e8d1 + size: 64 + params: + params.yaml: + grace_362_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/362/StructureOptimization/frames.traj + hash: md5 + md5: d42c3820499f9db2f63a6b577356eb77 + size: 193976 + - path: nodes/grace/362/StructureOptimization/node-meta.json + hash: md5 + md5: 6de0d3eb1745c5b3e8c879b2ea86acfa + size: 64 + - path: nodes/grace/362/StructureOptimization/plots.csv + hash: md5 + md5: 558ac7a963c932573545771a6d16ac84 + size: 1807 + initialize_LoadDataFile_363: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_363 + deps: + - path: dataset/Ru_Ni_dft_363.xyz + hash: md5 + md5: 9aaafd4ef7e8987d78b8588d990fdb8c + size: 8289 + params: + params.yaml: + initialize_LoadDataFile_363: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_363/node-meta.json + hash: md5 + md5: 6748c0c82ed8ee49e518ee9049cfba4c + size: 64 + grace_363_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_363_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_363/node-meta.json + hash: md5 + md5: 6748c0c82ed8ee49e518ee9049cfba4c + size: 64 + params: + params.yaml: + grace_363_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/363/StructureOptimization/frames.traj + hash: md5 + md5: abdea2ddc29e3690077ffba5265005db + size: 246560 + - path: nodes/grace/363/StructureOptimization/node-meta.json + hash: md5 + md5: 197ea8b14cf3f2740413870a8d3b2f71 + size: 64 + - path: nodes/grace/363/StructureOptimization/plots.csv + hash: md5 + md5: eaebad57fc6557dbc544b461edaa3012 + size: 2303 + initialize_LoadDataFile_364: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_364 + deps: + - path: dataset/Ru_Ni_dft_364.xyz + hash: md5 + md5: 3aad0c588cbd98a5b1086a200be0bf09 + size: 8607 + params: + params.yaml: + initialize_LoadDataFile_364: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_364/node-meta.json + hash: md5 + md5: be8e635c68c56d1fc00f0bfe0ff96286 + size: 64 + grace_364_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_364_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_364/node-meta.json + hash: md5 + md5: be8e635c68c56d1fc00f0bfe0ff96286 + size: 64 + params: + params.yaml: + grace_364_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/364/StructureOptimization/frames.traj + hash: md5 + md5: 1c436b225cb90376ed5d38b93b749f14 + size: 398131 + - path: nodes/grace/364/StructureOptimization/node-meta.json + hash: md5 + md5: e9a1d5ab38c9cffb190be70b6aff5593 + size: 64 + - path: nodes/grace/364/StructureOptimization/plots.csv + hash: md5 + md5: c746b8ed70ea3e6636785019e3b52e92 + size: 3708 + initialize_LoadDataFile_365: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_365 + deps: + - path: dataset/Ru_Ni_dft_365.xyz + hash: md5 + md5: 87e83003aa0e10517916abe8a85187c1 + size: 612 + params: + params.yaml: + initialize_LoadDataFile_365: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_365/node-meta.json + hash: md5 + md5: 04e80ee8171bd5edf695d09ca6d17e41 + size: 64 + grace_365_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_365_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_365/node-meta.json + hash: md5 + md5: 04e80ee8171bd5edf695d09ca6d17e41 + size: 64 + params: + params.yaml: + grace_365_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/365/StructureOptimization/frames.traj + hash: md5 + md5: 4f77f7dc08fc367b46cd267bb3630ce9 + size: 1002 + - path: nodes/grace/365/StructureOptimization/node-meta.json + hash: md5 + md5: c4cfb9ac10de92584d7848b71852cae6 + size: 64 + - path: nodes/grace/365/StructureOptimization/plots.csv + hash: md5 + md5: 4d2f575f0b1fbeecaf7ae63f19646603 + size: 60 + initialize_LoadDataFile_366: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_366 + deps: + - path: dataset/Ru_Ni_dft_366.xyz + hash: md5 + md5: 5c55a9d2cd051841acc2096eb3b09b6b + size: 4164 + params: + params.yaml: + initialize_LoadDataFile_366: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_366/node-meta.json + hash: md5 + md5: 0e13658266f5470a410b4d85c4a0244b + size: 64 + grace_366_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_366_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_366/node-meta.json + hash: md5 + md5: 0e13658266f5470a410b4d85c4a0244b + size: 64 + params: + params.yaml: + grace_366_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/366/StructureOptimization/frames.traj + hash: md5 + md5: cbb8d9b33130f671fb37874b429211d5 + size: 55121 + - path: nodes/grace/366/StructureOptimization/node-meta.json + hash: md5 + md5: 7e51cdab295f3d54051aaf7f345d47aa + size: 64 + - path: nodes/grace/366/StructureOptimization/plots.csv + hash: md5 + md5: 9ad448f04562cba52cfef80181e0525c + size: 985 + initialize_LoadDataFile_367: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_367 + deps: + - path: dataset/Ru_Ni_dft_367.xyz + hash: md5 + md5: ffa37c83007a5db1710c1855599c74b9 + size: 4713 + params: + params.yaml: + initialize_LoadDataFile_367: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_367/node-meta.json + hash: md5 + md5: 15f95b4938ed8d424cd7ac22d61b482c + size: 64 + grace_367_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_367_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_367/node-meta.json + hash: md5 + md5: 15f95b4938ed8d424cd7ac22d61b482c + size: 64 + params: + params.yaml: + grace_367_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/367/StructureOptimization/frames.traj + hash: md5 + md5: a6a3deb6929162040034d67e618d0c23 + size: 161433 + - path: nodes/grace/367/StructureOptimization/node-meta.json + hash: md5 + md5: ec70e5c3c95026b8382c9168581573d0 + size: 64 + - path: nodes/grace/367/StructureOptimization/plots.csv + hash: md5 + md5: 18abad7a9597f1d828d2228832720f6d + size: 2436 + initialize_LoadDataFile_368: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_368 + deps: + - path: dataset/Ru_Ni_dft_368.xyz + hash: md5 + md5: 3f61964a60c5a0859fbe753bfb72e7e4 + size: 4509 + params: + params.yaml: + initialize_LoadDataFile_368: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_368/node-meta.json + hash: md5 + md5: e5cf4dcd5c0cf854b81bd8eb72bde207 + size: 64 + grace_368_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_368_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_368/node-meta.json + hash: md5 + md5: e5cf4dcd5c0cf854b81bd8eb72bde207 + size: 64 + params: + params.yaml: + grace_368_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/368/StructureOptimization/frames.traj + hash: md5 + md5: 000fd94f217b0e3bbddfc23b87c822bd + size: 158400 + - path: nodes/grace/368/StructureOptimization/node-meta.json + hash: md5 + md5: 4cc7534f769985b165f469315aa08172 + size: 64 + - path: nodes/grace/368/StructureOptimization/plots.csv + hash: md5 + md5: b71c5eecebbbd3a872150fa17a9f26aa + size: 2451 + initialize_LoadDataFile_369: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_369 + deps: + - path: dataset/Ru_Ni_dft_369.xyz + hash: md5 + md5: a67b2404957fa8835dbf6f1bea4c34de + size: 4711 + params: + params.yaml: + initialize_LoadDataFile_369: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_369/node-meta.json + hash: md5 + md5: d6cfbcafe90c507710b491910a8c1a8a + size: 64 + grace_369_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_369_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_369/node-meta.json + hash: md5 + md5: d6cfbcafe90c507710b491910a8c1a8a + size: 64 + params: + params.yaml: + grace_369_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/369/StructureOptimization/frames.traj + hash: md5 + md5: c96f58f60aa0137434ba1cab6ebdabfb + size: 93360 + - path: nodes/grace/369/StructureOptimization/node-meta.json + hash: md5 + md5: 6f29904523978ea01d2caee0affaae6b + size: 64 + - path: nodes/grace/369/StructureOptimization/plots.csv + hash: md5 + md5: ee31270e222161812fa0ccce7ac93428 + size: 1535 + initialize_LoadDataFile_28: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_28 + deps: + - path: dataset/Ru_Ni_dft_36.xyz + hash: md5 + md5: 17a578bc0fe9ad975cf835ed1639b552 + size: 4522 + params: + params.yaml: + initialize_LoadDataFile_28: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_28/node-meta.json + hash: md5 + md5: 7af5c16a736ae18a3c82e097afe969ac + size: 64 + grace_36_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_36_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_28/node-meta.json + hash: md5 + md5: 7af5c16a736ae18a3c82e097afe969ac + size: 64 + params: + params.yaml: + grace_36_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/36/StructureOptimization/frames.traj + hash: md5 + md5: a1553f3fbe5f3d850a0622d667755f4c + size: 136896 + - path: nodes/grace/36/StructureOptimization/node-meta.json + hash: md5 + md5: 873a9706f55aab94d0b029661ce04293 + size: 64 + - path: nodes/grace/36/StructureOptimization/plots.csv + hash: md5 + md5: e2dc1bdda2c9b76ae09b3731689dfdfa + size: 2090 + initialize_LoadDataFile_371: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_371 + deps: + - path: dataset/Ru_Ni_dft_370.xyz + hash: md5 + md5: 72c84983f6c520b79537db8c9a7c1276 + size: 4713 + params: + params.yaml: + initialize_LoadDataFile_371: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_371/node-meta.json + hash: md5 + md5: b2e43da99066fd57f13c519c7c73ff40 + size: 64 + grace_370_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_370_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_371/node-meta.json + hash: md5 + md5: b2e43da99066fd57f13c519c7c73ff40 + size: 64 + params: + params.yaml: + grace_370_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/370/StructureOptimization/frames.traj + hash: md5 + md5: a6f76f00e1bbcca620e19959abc60774 + size: 148675 + - path: nodes/grace/370/StructureOptimization/node-meta.json + hash: md5 + md5: 98dbd139a70a3a9333b13d9acd9304b4 + size: 64 + - path: nodes/grace/370/StructureOptimization/plots.csv + hash: md5 + md5: d214827a139f00a8bcdbd968f7d5b490 + size: 2222 + initialize_LoadDataFile_370: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_370 + deps: + - path: dataset/Ru_Ni_dft_371.xyz + hash: md5 + md5: b429935df10a09f6dd3997c93c60baa7 + size: 4822 + params: + params.yaml: + initialize_LoadDataFile_370: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_370/node-meta.json + hash: md5 + md5: 2bbe5656a1020a9e7bd19474b8c519d8 + size: 64 + grace_371_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_371_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_370/node-meta.json + hash: md5 + md5: 2bbe5656a1020a9e7bd19474b8c519d8 + size: 64 + params: + params.yaml: + grace_371_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/371/StructureOptimization/frames.traj + hash: md5 + md5: a2991d70753c4d299466ba1d4f27c53b + size: 138112 + - path: nodes/grace/371/StructureOptimization/node-meta.json + hash: md5 + md5: 49e5c53fd7574a335056a0cc1687da4e + size: 64 + - path: nodes/grace/371/StructureOptimization/plots.csv + hash: md5 + md5: 76a9562b9a602f162441a256d9f99a61 + size: 2007 + initialize_LoadDataFile_372: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_372 + deps: + - path: dataset/Ru_Ni_dft_372.xyz + hash: md5 + md5: 7c2fb52c2ef00c4124dd8af53b6ea090 + size: 4506 + params: + params.yaml: + initialize_LoadDataFile_372: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_372/node-meta.json + hash: md5 + md5: 606f2d584bbda67615fbd5b3c19125d7 + size: 64 + grace_372_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_372_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_372/node-meta.json + hash: md5 + md5: 606f2d584bbda67615fbd5b3c19125d7 + size: 64 + params: + params.yaml: + grace_372_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/372/StructureOptimization/frames.traj + hash: md5 + md5: b51a32bbfc93d880022034f360621f1e + size: 80070 + - path: nodes/grace/372/StructureOptimization/node-meta.json + hash: md5 + md5: 2b358d202ee0f03328f158babb6bed5f + size: 64 + - path: nodes/grace/372/StructureOptimization/plots.csv + hash: md5 + md5: a2f7ccf60d2552da11f136eef9207735 + size: 1360 + initialize_LoadDataFile_375: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_375 + deps: + - path: dataset/Ru_Ni_dft_373.xyz + hash: md5 + md5: d3ca50e1b49ae4cf4fa770326be9e832 + size: 4605 + params: + params.yaml: + initialize_LoadDataFile_375: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_375/node-meta.json + hash: md5 + md5: 69d4c57f4a1c5fc56ec43fcb00890747 + size: 64 + grace_373_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_373_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_375/node-meta.json + hash: md5 + md5: 69d4c57f4a1c5fc56ec43fcb00890747 + size: 64 + params: + params.yaml: + grace_373_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/373/StructureOptimization/frames.traj + hash: md5 + md5: 95e1897bfb38e4427f41ca9c519d8021 + size: 521727 + - path: nodes/grace/373/StructureOptimization/node-meta.json + hash: md5 + md5: 4ac99965c9b868e2133ec5037e9a8732 + size: 64 + - path: nodes/grace/373/StructureOptimization/plots.csv + hash: md5 + md5: 10175cab1f2ac1fe1760773df6e1885c + size: 8624 + initialize_LoadDataFile_373: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_373 + deps: + - path: dataset/Ru_Ni_dft_374.xyz + hash: md5 + md5: 33cf096f40c7f9092652491ab878528a + size: 4607 + params: + params.yaml: + initialize_LoadDataFile_373: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_373/node-meta.json + hash: md5 + md5: 4bc3ee1a444c3a6dc6702cf1ea477130 + size: 64 + grace_374_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_374_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_373/node-meta.json + hash: md5 + md5: 4bc3ee1a444c3a6dc6702cf1ea477130 + size: 64 + params: + params.yaml: + grace_374_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/374/StructureOptimization/frames.traj + hash: md5 + md5: 304552d7c4150788d1e78ab11465228d + size: 101677 + - path: nodes/grace/374/StructureOptimization/node-meta.json + hash: md5 + md5: 01a5af942ca16e47f417c191c54b9824 + size: 64 + - path: nodes/grace/374/StructureOptimization/plots.csv + hash: md5 + md5: c0729e30db50392307cf6d4cb57a7f58 + size: 1711 + initialize_LoadDataFile_374: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_374 + deps: + - path: dataset/Ru_Ni_dft_375.xyz + hash: md5 + md5: 2b8028bf73c0c57523d4a982f05cba15 + size: 4408 + params: + params.yaml: + initialize_LoadDataFile_374: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_374/node-meta.json + hash: md5 + md5: 6d25fbb0893363aa2c4d98ea2a98f428 + size: 64 + grace_375_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_375_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_374/node-meta.json + hash: md5 + md5: 6d25fbb0893363aa2c4d98ea2a98f428 + size: 64 + params: + params.yaml: + grace_375_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/375/StructureOptimization/frames.traj + hash: md5 + md5: 94693d325d1f7591f371696180c8578e + size: 160953 + - path: nodes/grace/375/StructureOptimization/node-meta.json + hash: md5 + md5: 1b113b97243034c8a9d6a7413dfbb979 + size: 64 + - path: nodes/grace/375/StructureOptimization/plots.csv + hash: md5 + md5: 9b678849d344c788d3e5889538a2d437 + size: 2531 + initialize_LoadDataFile_378: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_378 + deps: + - path: dataset/Ru_Ni_dft_376.xyz + hash: md5 + md5: 00febee7d47452eca46a2eabc7af4140 + size: 4719 + params: + params.yaml: + initialize_LoadDataFile_378: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_378/node-meta.json + hash: md5 + md5: 4d2bd0f1ee2b2f81dd582133c7762f6c + size: 64 + grace_376_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_376_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_378/node-meta.json + hash: md5 + md5: 4d2bd0f1ee2b2f81dd582133c7762f6c + size: 64 + params: + params.yaml: + grace_376_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/376/StructureOptimization/frames.traj + hash: md5 + md5: d51537d54f717e7aeea209d1a5d8e32e + size: 135752 + - path: nodes/grace/376/StructureOptimization/node-meta.json + hash: md5 + md5: 16b5a7e9247f800e2e8696c57ab077aa + size: 64 + - path: nodes/grace/376/StructureOptimization/plots.csv + hash: md5 + md5: f0728ec75fa699261bbb5f738390518e + size: 1996 + initialize_LoadDataFile_376: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_376 + deps: + - path: dataset/Ru_Ni_dft_377.xyz + hash: md5 + md5: 9290f8c9a4ac6890462cddf1c3795bb5 + size: 4622 + params: + params.yaml: + initialize_LoadDataFile_376: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_376/node-meta.json + hash: md5 + md5: 12ddde75286746112b1c76518ee4be23 + size: 64 + grace_377_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_377_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_376/node-meta.json + hash: md5 + md5: 12ddde75286746112b1c76518ee4be23 + size: 64 + params: + params.yaml: + grace_377_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/377/StructureOptimization/frames.traj + hash: md5 + md5: d4d727b800e2ff6a17137edf5bd4f0b1 + size: 523342 + - path: nodes/grace/377/StructureOptimization/node-meta.json + hash: md5 + md5: f668240aa7feaf9f82720f7bac54687f + size: 64 + - path: nodes/grace/377/StructureOptimization/plots.csv + hash: md5 + md5: 5fd1f20611b7d7b66a47fb3473a78153 + size: 8660 + initialize_LoadDataFile_377: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_377 + deps: + - path: dataset/Ru_Ni_dft_378.xyz + hash: md5 + md5: 8afe6fe7de30042d1957f848f9eff455 + size: 4833 + params: + params.yaml: + initialize_LoadDataFile_377: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_377/node-meta.json + hash: md5 + md5: 726c4a2f84f79a5fe265f6f0e04d50f3 + size: 64 + grace_378_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_378_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_377/node-meta.json + hash: md5 + md5: 726c4a2f84f79a5fe265f6f0e04d50f3 + size: 64 + params: + params.yaml: + grace_378_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/378/StructureOptimization/frames.traj + hash: md5 + md5: 435f713df7d05208ab08c29f6498c015 + size: 138348 + - path: nodes/grace/378/StructureOptimization/node-meta.json + hash: md5 + md5: 12597ffa6e1cc822cf204fd3fbc005ec + size: 64 + - path: nodes/grace/378/StructureOptimization/plots.csv + hash: md5 + md5: 7330572fb47aaaf655168e31fb4d4e1b + size: 2001 + initialize_LoadDataFile_379: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_379 + deps: + - path: dataset/Ru_Ni_dft_379.xyz + hash: md5 + md5: a9f6ac54aaa04985c69b56bc7758726a + size: 4925 + params: + params.yaml: + initialize_LoadDataFile_379: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_379/node-meta.json + hash: md5 + md5: c8cd6374a55f7651c4c2675b6295b924 + size: 64 + grace_379_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_379_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_379/node-meta.json + hash: md5 + md5: c8cd6374a55f7651c4c2675b6295b924 + size: 64 + params: + params.yaml: + grace_379_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/379/StructureOptimization/frames.traj + hash: md5 + md5: 68a49f0c9b133496491609770530327e + size: 223009 + - path: nodes/grace/379/StructureOptimization/node-meta.json + hash: md5 + md5: db5c1b2ce6ede76f75f1f55a684390dc + size: 64 + - path: nodes/grace/379/StructureOptimization/plots.csv + hash: md5 + md5: 920a383cc7c3b1d848f9d1e1a504c689 + size: 3333 + initialize_LoadDataFile_29: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_29 + deps: + - path: dataset/Ru_Ni_dft_37.xyz + hash: md5 + md5: d1c94b231e4dd56b51077f0d9d9dcf92 + size: 4622 + params: + params.yaml: + initialize_LoadDataFile_29: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_29/node-meta.json + hash: md5 + md5: dec85b2d8a1b4127f466ca43703b6a70 + size: 64 + grace_37_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_37_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_29/node-meta.json + hash: md5 + md5: dec85b2d8a1b4127f466ca43703b6a70 + size: 64 + params: + params.yaml: + grace_37_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/37/StructureOptimization/frames.traj + hash: md5 + md5: cdf39ed6d383119b014c457b84d27a15 + size: 169592 + - path: nodes/grace/37/StructureOptimization/node-meta.json + hash: md5 + md5: 3c63fa57acf691e262f436ac36fea05e + size: 64 + - path: nodes/grace/37/StructureOptimization/plots.csv + hash: md5 + md5: 69b231bd099f5c6b2e375f1ced0c6665 + size: 2615 + initialize_LoadDataFile_380: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_380 + deps: + - path: dataset/Ru_Ni_dft_380.xyz + hash: md5 + md5: 3acc9da0805513c8f5d4aab31a3ad24b + size: 4507 + params: + params.yaml: + initialize_LoadDataFile_380: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_380/node-meta.json + hash: md5 + md5: f6e299cd4d1ab76a9c9a452c5d1b360d + size: 64 + grace_380_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_380_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_380/node-meta.json + hash: md5 + md5: f6e299cd4d1ab76a9c9a452c5d1b360d + size: 64 + params: + params.yaml: + grace_380_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/380/StructureOptimization/frames.traj + hash: md5 + md5: edfc3974594d7e97100a0d83054a12b1 + size: 158424 + - path: nodes/grace/380/StructureOptimization/node-meta.json + hash: md5 + md5: 753f07282ebb134e52a9577dde92523b + size: 64 + - path: nodes/grace/380/StructureOptimization/plots.csv + hash: md5 + md5: cb48f848c6f6fcdff62f71370c66b8fe + size: 2452 + initialize_LoadDataFile_381: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_381 + deps: + - path: dataset/Ru_Ni_dft_381.xyz + hash: md5 + md5: 832d09e0f99b716a3c97ab6bf904de32 + size: 4724 + params: + params.yaml: + initialize_LoadDataFile_381: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_381/node-meta.json + hash: md5 + md5: 932aeeade6a29adea40f9d8e1a752c43 + size: 64 + grace_381_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_381_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_381/node-meta.json + hash: md5 + md5: 932aeeade6a29adea40f9d8e1a752c43 + size: 64 + params: + params.yaml: + grace_381_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/381/StructureOptimization/frames.traj + hash: md5 + md5: 9a2267588863ea9670105e3ed9875941 + size: 148991 + - path: nodes/grace/381/StructureOptimization/node-meta.json + hash: md5 + md5: 9cdd85b4e6e0aad842277235fb00de42 + size: 64 + - path: nodes/grace/381/StructureOptimization/plots.csv + hash: md5 + md5: 7f7c7c66f45abb06531148790f71fa2b + size: 2228 + initialize_LoadDataFile_382: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_382 + deps: + - path: dataset/Ru_Ni_dft_382.xyz + hash: md5 + md5: 5b47d73439f232e343f62afb47d288c8 + size: 4402 + params: + params.yaml: + initialize_LoadDataFile_382: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_382/node-meta.json + hash: md5 + md5: 62f11b51bc206c40c4d9473041811393 + size: 64 + grace_382_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_382_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_382/node-meta.json + hash: md5 + md5: 62f11b51bc206c40c4d9473041811393 + size: 64 + params: + params.yaml: + grace_382_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/382/StructureOptimization/frames.traj + hash: md5 + md5: 036045e0f5565f10a9d2f4aa33a1e49a + size: 124084 + - path: nodes/grace/382/StructureOptimization/node-meta.json + hash: md5 + md5: 64dd1af66a6445964e3526a7e5019b4d + size: 64 + - path: nodes/grace/382/StructureOptimization/plots.csv + hash: md5 + md5: 4379e6086f824111be4e849df2c6feb6 + size: 1908 + initialize_LoadDataFile_383: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_383 + deps: + - path: dataset/Ru_Ni_dft_383.xyz + hash: md5 + md5: f42771e88146bb9aec83ade8244c69bb + size: 4725 + params: + params.yaml: + initialize_LoadDataFile_383: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_383/node-meta.json + hash: md5 + md5: ac16625bcdbde4f44c8424cb92e3e8ec + size: 64 + grace_383_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_383_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_383/node-meta.json + hash: md5 + md5: ac16625bcdbde4f44c8424cb92e3e8ec + size: 64 + params: + params.yaml: + grace_383_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/383/StructureOptimization/frames.traj + hash: md5 + md5: 6b6d6cc1c1838390778bb1d74a70623a + size: 154102 + - path: nodes/grace/383/StructureOptimization/node-meta.json + hash: md5 + md5: 6071f2955a6b70edf29a4e9f73be49e7 + size: 64 + - path: nodes/grace/383/StructureOptimization/plots.csv + hash: md5 + md5: babb70113a64dc55a7ef2fa56f0a634b + size: 2295 + initialize_LoadDataFile_384: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_384 + deps: + - path: dataset/Ru_Ni_dft_384.xyz + hash: md5 + md5: 0f4535c13c7a2140661711e2dc157b35 + size: 4609 + params: + params.yaml: + initialize_LoadDataFile_384: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_384/node-meta.json + hash: md5 + md5: b01a6e13bd204ab790f189334521167c + size: 64 + grace_384_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_384_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_384/node-meta.json + hash: md5 + md5: b01a6e13bd204ab790f189334521167c + size: 64 + params: + params.yaml: + grace_384_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/384/StructureOptimization/frames.traj + hash: md5 + md5: d169066e139f5e23fb80444464c61bb5 + size: 522427 + - path: nodes/grace/384/StructureOptimization/node-meta.json + hash: md5 + md5: 52007414b5ccb7d1ccad09d077c2932b + size: 64 + - path: nodes/grace/384/StructureOptimization/plots.csv + hash: md5 + md5: 59d0b5c59f1532e56cde64bd4b425854 + size: 8651 + initialize_LoadDataFile_385: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_385 + deps: + - path: dataset/Ru_Ni_dft_385.xyz + hash: md5 + md5: 4c3bbe570609b868c4bcfe8003d2f2e1 + size: 4612 + params: + params.yaml: + initialize_LoadDataFile_385: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_385/node-meta.json + hash: md5 + md5: 3a16401a6f3cf9a7d0c1b585ac3c703e + size: 64 + grace_385_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_385_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_385/node-meta.json + hash: md5 + md5: 3a16401a6f3cf9a7d0c1b585ac3c703e + size: 64 + params: + params.yaml: + grace_385_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/385/StructureOptimization/frames.traj + hash: md5 + md5: 8f093da9498c0a95043a118fedc41a84 + size: 101692 + - path: nodes/grace/385/StructureOptimization/node-meta.json + hash: md5 + md5: 5fb098541cb2cea277e03dd3c7202d09 + size: 64 + - path: nodes/grace/385/StructureOptimization/plots.csv + hash: md5 + md5: a691ea720b03967102bc9c2fb30448c5 + size: 1707 + initialize_LoadDataFile_386: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_386 + deps: + - path: dataset/Ru_Ni_dft_386.xyz + hash: md5 + md5: 90e12932480bbd42e2024db0697bd2fb + size: 4829 + params: + params.yaml: + initialize_LoadDataFile_386: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_386/node-meta.json + hash: md5 + md5: 861f96796d1c255a126510b6532cd825 + size: 64 + grace_386_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_386_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_386/node-meta.json + hash: md5 + md5: 861f96796d1c255a126510b6532cd825 + size: 64 + params: + params.yaml: + grace_386_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/386/StructureOptimization/frames.traj + hash: md5 + md5: d45a6b7b9990b1d31dcc8709541d2db5 + size: 130450 + - path: nodes/grace/386/StructureOptimization/node-meta.json + hash: md5 + md5: d8e95889cdd6a52d31a98ba3b922ad37 + size: 64 + - path: nodes/grace/386/StructureOptimization/plots.csv + hash: md5 + md5: b757d80d1be7eeb856ecdbfa32d2a7b2 + size: 1885 + initialize_LoadDataFile_387: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_387 + deps: + - path: dataset/Ru_Ni_dft_387.xyz + hash: md5 + md5: c467795c48db45fe30386194de49154b + size: 4714 + params: + params.yaml: + initialize_LoadDataFile_387: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_387/node-meta.json + hash: md5 + md5: fd49e87e98de744aabb2c0f552aab497 + size: 64 + grace_387_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_387_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_387/node-meta.json + hash: md5 + md5: fd49e87e98de744aabb2c0f552aab497 + size: 64 + params: + params.yaml: + grace_387_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/387/StructureOptimization/frames.traj + hash: md5 + md5: 9b0619f32cf90b0de23078d282369622 + size: 93340 + - path: nodes/grace/387/StructureOptimization/node-meta.json + hash: md5 + md5: fb342aa90cc878b6bca5bfe49b34a10b + size: 64 + - path: nodes/grace/387/StructureOptimization/plots.csv + hash: md5 + md5: c6ce38462e263b5c09d6fc248312f07b + size: 1548 + initialize_LoadDataFile_388: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_388 + deps: + - path: dataset/Ru_Ni_dft_388.xyz + hash: md5 + md5: b477c764a370a77403047ae907321495 + size: 4610 + params: + params.yaml: + initialize_LoadDataFile_388: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_388/node-meta.json + hash: md5 + md5: 270889f8e242227b90f72e09ff1a1265 + size: 64 + grace_388_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_388_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_388/node-meta.json + hash: md5 + md5: 270889f8e242227b90f72e09ff1a1265 + size: 64 + params: + params.yaml: + grace_388_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/388/StructureOptimization/frames.traj + hash: md5 + md5: 81d14f5c93295e36b0c04f06d7c6b61e + size: 153611 + - path: nodes/grace/388/StructureOptimization/node-meta.json + hash: md5 + md5: 1e3c2378fa348e159732247f03f31965 + size: 64 + - path: nodes/grace/388/StructureOptimization/plots.csv + hash: md5 + md5: ac2a686611cca6ed00af203d5cb3da8f + size: 2336 + initialize_LoadDataFile_389: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_389 + deps: + - path: dataset/Ru_Ni_dft_389.xyz + hash: md5 + md5: 19497b6f322e769490eff06f7c0ce43e + size: 4722 + params: + params.yaml: + initialize_LoadDataFile_389: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_389/node-meta.json + hash: md5 + md5: 8fc749d34a3f2eecc99299f1294b17b2 + size: 64 + grace_389_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_389_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_389/node-meta.json + hash: md5 + md5: 8fc749d34a3f2eecc99299f1294b17b2 + size: 64 + params: + params.yaml: + grace_389_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/389/StructureOptimization/frames.traj + hash: md5 + md5: 5c211a6f68517f5d0c7d2852f23da865 + size: 179875 + - path: nodes/grace/389/StructureOptimization/node-meta.json + hash: md5 + md5: 4fef1c65771c30fab74bdc1b595482ad + size: 64 + - path: nodes/grace/389/StructureOptimization/plots.csv + hash: md5 + md5: 5d97add1f97a82acb60fc251aee1502f + size: 2727 + initialize_LoadDataFile_31: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_31 + deps: + - path: dataset/Ru_Ni_dft_38.xyz + hash: md5 + md5: 095d083d942b0baf6b2f7bc3bd94c352 + size: 4522 + params: + params.yaml: + initialize_LoadDataFile_31: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_31/node-meta.json + hash: md5 + md5: e5f519bf95ae317e2ca5cfd44f990b24 + size: 64 + grace_38_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_38_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_31/node-meta.json + hash: md5 + md5: e5f519bf95ae317e2ca5cfd44f990b24 + size: 64 + params: + params.yaml: + grace_38_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/38/StructureOptimization/frames.traj + hash: md5 + md5: c94df20eea80445ad181399e0cd10cde + size: 124470 + - path: nodes/grace/38/StructureOptimization/node-meta.json + hash: md5 + md5: 52524ee261cbc3835ade7924efe2d22b + size: 64 + - path: nodes/grace/38/StructureOptimization/plots.csv + hash: md5 + md5: c70c63cf32f1c26d6d78da83d3f662ab + size: 1891 + initialize_LoadDataFile_390: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_390 + deps: + - path: dataset/Ru_Ni_dft_390.xyz + hash: md5 + md5: a81dc8b2456e621ad9cc7a5f4766089a + size: 4726 + params: + params.yaml: + initialize_LoadDataFile_390: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_390/node-meta.json + hash: md5 + md5: d2aabae5f69f4f833f6e36c9fe1f5f1a + size: 64 + grace_390_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_390_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_390/node-meta.json + hash: md5 + md5: d2aabae5f69f4f833f6e36c9fe1f5f1a + size: 64 + params: + params.yaml: + grace_390_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/390/StructureOptimization/frames.traj + hash: md5 + md5: a6e977e500691f71f56a8cf507cdbbfb + size: 136093 + - path: nodes/grace/390/StructureOptimization/node-meta.json + hash: md5 + md5: de8fbe2d990d055624d44169e4607802 + size: 64 + - path: nodes/grace/390/StructureOptimization/plots.csv + hash: md5 + md5: 414111113a0579094b84611dc28135cc + size: 1992 + initialize_LoadDataFile_391: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_391 + deps: + - path: dataset/Ru_Ni_dft_391.xyz + hash: md5 + md5: eb9aee14a8ef6b373cc432aa8c49ff6b + size: 4505 + params: + params.yaml: + initialize_LoadDataFile_391: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_391/node-meta.json + hash: md5 + md5: 367a3c25025d4155b68c8f1c1faa40fc + size: 64 + grace_391_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_391_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_391/node-meta.json + hash: md5 + md5: 367a3c25025d4155b68c8f1c1faa40fc + size: 64 + params: + params.yaml: + grace_391_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/391/StructureOptimization/frames.traj + hash: md5 + md5: de0d4367aae8371d3ed85be7fcc86bf5 + size: 158458 + - path: nodes/grace/391/StructureOptimization/node-meta.json + hash: md5 + md5: b62eb244c5416a3f0201d6107afd6350 + size: 64 + - path: nodes/grace/391/StructureOptimization/plots.csv + hash: md5 + md5: 613b76ffb9dd8d06f7f07973123953d9 + size: 2437 + initialize_LoadDataFile_392: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_392 + deps: + - path: dataset/Ru_Ni_dft_392.xyz + hash: md5 + md5: 5fd5045cc7ceed80645c74e71aa752cd + size: 4935 + params: + params.yaml: + initialize_LoadDataFile_392: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_392/node-meta.json + hash: md5 + md5: fe656495a67189dd2ad26da38f3d140c + size: 64 + grace_392_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_392_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_392/node-meta.json + hash: md5 + md5: fe656495a67189dd2ad26da38f3d140c + size: 64 + params: + params.yaml: + grace_392_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/392/StructureOptimization/frames.traj + hash: md5 + md5: c4bd128eae51507de3ef8a076914ad4f + size: 105085 + - path: nodes/grace/392/StructureOptimization/node-meta.json + hash: md5 + md5: 3d5d3eec7d488a9248387653436d7a95 + size: 64 + - path: nodes/grace/392/StructureOptimization/plots.csv + hash: md5 + md5: fdbe3ac80ebd730b1016f13e156975d9 + size: 1659 + initialize_LoadDataFile_393: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_393 + deps: + - path: dataset/Ru_Ni_dft_393.xyz + hash: md5 + md5: 97dc87572048fec5798c25e0f4865be0 + size: 4728 + params: + params.yaml: + initialize_LoadDataFile_393: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_393/node-meta.json + hash: md5 + md5: e40385c40502013385ba45333e6fb0a4 + size: 64 + grace_393_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_393_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_393/node-meta.json + hash: md5 + md5: e40385c40502013385ba45333e6fb0a4 + size: 64 + params: + params.yaml: + grace_393_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/393/StructureOptimization/frames.traj + hash: md5 + md5: 0008404975b8564e18aba7064681d780 + size: 169548 + - path: nodes/grace/393/StructureOptimization/node-meta.json + hash: md5 + md5: 703cdee89cffe8ff4a64c601800d44f4 + size: 64 + - path: nodes/grace/393/StructureOptimization/plots.csv + hash: md5 + md5: f20531454b012fa7c971ed6d8b82f68b + size: 2553 + initialize_LoadDataFile_394: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_394 + deps: + - path: dataset/Ru_Ni_dft_394.xyz + hash: md5 + md5: 61d7f74f8ed8245e79e3dd0af479cc0f + size: 4829 + params: + params.yaml: + initialize_LoadDataFile_394: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_394/node-meta.json + hash: md5 + md5: b4dd0e8985b5df384445af9bf882a915 + size: 64 + grace_394_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_394_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_394/node-meta.json + hash: md5 + md5: b4dd0e8985b5df384445af9bf882a915 + size: 64 + params: + params.yaml: + grace_394_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/394/StructureOptimization/frames.traj + hash: md5 + md5: 6558a39909df8c1e455fde016f8efa19 + size: 138376 + - path: nodes/grace/394/StructureOptimization/node-meta.json + hash: md5 + md5: e57eec2165cae12d4abe609c029c73f9 + size: 64 + - path: nodes/grace/394/StructureOptimization/plots.csv + hash: md5 + md5: 47227caaef2ca8e36005a1d5746ce97b + size: 2002 + initialize_LoadDataFile_395: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_395 + deps: + - path: dataset/Ru_Ni_dft_395.xyz + hash: md5 + md5: 143c936fb23aca2bc010a249529c6e9c + size: 4818 + params: + params.yaml: + initialize_LoadDataFile_395: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_395/node-meta.json + hash: md5 + md5: 4e87c0ab3e5d7f70a378389187955d6f + size: 64 + grace_395_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_395_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_395/node-meta.json + hash: md5 + md5: 4e87c0ab3e5d7f70a378389187955d6f + size: 64 + params: + params.yaml: + grace_395_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/395/StructureOptimization/frames.traj + hash: md5 + md5: b468f698d439135328c9d68983d325e0 + size: 132752 + - path: nodes/grace/395/StructureOptimization/node-meta.json + hash: md5 + md5: 9225f41a27ec3fe3827168031e939bda + size: 64 + - path: nodes/grace/395/StructureOptimization/plots.csv + hash: md5 + md5: d1f16bd5e4773f9ca2a2e7ee1ee39e2c + size: 1920 + initialize_LoadDataFile_396: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_396 + deps: + - path: dataset/Ru_Ni_dft_396.xyz + hash: md5 + md5: 78590c52d6d67b99b3fd35c29c567585 + size: 4613 + params: + params.yaml: + initialize_LoadDataFile_396: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_396/node-meta.json + hash: md5 + md5: 66d69d075d5c0b48ddeb7c56d5af4368 + size: 64 + grace_396_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_396_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_396/node-meta.json + hash: md5 + md5: 66d69d075d5c0b48ddeb7c56d5af4368 + size: 64 + params: + params.yaml: + grace_396_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/396/StructureOptimization/frames.traj + hash: md5 + md5: 0b64f0cb824039db019e88e7a752473a + size: 171300 + - path: nodes/grace/396/StructureOptimization/node-meta.json + hash: md5 + md5: cedc8695e0bf1a2a59a90772b534f05e + size: 64 + - path: nodes/grace/396/StructureOptimization/plots.csv + hash: md5 + md5: 5d7a8238e5060d13a3cb448bec0ab168 + size: 2627 + initialize_LoadDataFile_398: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_398 + deps: + - path: dataset/Ru_Ni_dft_397.xyz + hash: md5 + md5: b992c3a7416d995b11d6f7e17b7366e1 + size: 4943 + params: + params.yaml: + initialize_LoadDataFile_398: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_398/node-meta.json + hash: md5 + md5: 2a8616d52dbfffde1cd23f04e1151db6 + size: 64 + grace_397_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_397_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_398/node-meta.json + hash: md5 + md5: 2a8616d52dbfffde1cd23f04e1151db6 + size: 64 + params: + params.yaml: + grace_397_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/397/StructureOptimization/frames.traj + hash: md5 + md5: 79e60cb822d2cbcd77072d6465e16529 + size: 175353 + - path: nodes/grace/397/StructureOptimization/node-meta.json + hash: md5 + md5: b7ef6921b5ea342bbf4e61c5531c88d1 + size: 64 + - path: nodes/grace/397/StructureOptimization/plots.csv + hash: md5 + md5: 5ac91232899c84d648fb63c7cc6fe781 + size: 2564 + initialize_LoadDataFile_397: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_397 + deps: + - path: dataset/Ru_Ni_dft_398.xyz + hash: md5 + md5: 5e9a972259c724ce0b4c95a594e331db + size: 4504 + params: + params.yaml: + initialize_LoadDataFile_397: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_397/node-meta.json + hash: md5 + md5: c2ba2be984ac7dda268af73ded05323e + size: 64 + grace_398_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_398_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_397/node-meta.json + hash: md5 + md5: c2ba2be984ac7dda268af73ded05323e + size: 64 + params: + params.yaml: + grace_398_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/398/StructureOptimization/frames.traj + hash: md5 + md5: 21a90324194bafea098cbd7ba0904e24 + size: 207975 + - path: nodes/grace/398/StructureOptimization/node-meta.json + hash: md5 + md5: e3bbaeefcd58bc60fb4836cba37f78bc + size: 64 + - path: nodes/grace/398/StructureOptimization/plots.csv + hash: md5 + md5: ece16bcbb779ff86f9e86fc0fba9c40d + size: 3315 + initialize_LoadDataFile_399: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_399 + deps: + - path: dataset/Ru_Ni_dft_399.xyz + hash: md5 + md5: 867fc5e841e594c44fc5eb595cb2d848 + size: 4507 + params: + params.yaml: + initialize_LoadDataFile_399: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_399/node-meta.json + hash: md5 + md5: 914b3bcb2d2b3fcabaed21290949175f + size: 64 + grace_399_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_399_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_399/node-meta.json + hash: md5 + md5: 914b3bcb2d2b3fcabaed21290949175f + size: 64 + params: + params.yaml: + grace_399_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/399/StructureOptimization/frames.traj + hash: md5 + md5: 90c397a0b797badb4e3858ff25502083 + size: 94833 + - path: nodes/grace/399/StructureOptimization/node-meta.json + hash: md5 + md5: a8558563a49cc6bd38f8f544b61b6bf1 + size: 64 + - path: nodes/grace/399/StructureOptimization/plots.csv + hash: md5 + md5: 28aca0a79d1123a3638bf3d00b71cc43 + size: 1615 + initialize_LoadDataFile_34: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_34 + deps: + - path: dataset/Ru_Ni_dft_39.xyz + hash: md5 + md5: 909a003f6e88a679a63690ae18dcd729 + size: 4522 + params: + params.yaml: + initialize_LoadDataFile_34: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_34/node-meta.json + hash: md5 + md5: f11a8135e30eb59d539155584b145e77 + size: 64 + grace_39_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_39_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_34/node-meta.json + hash: md5 + md5: f11a8135e30eb59d539155584b145e77 + size: 64 + params: + params.yaml: + grace_39_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/39/StructureOptimization/frames.traj + hash: md5 + md5: 091f3e743d8a03d1daa56aab616c950b + size: 87940 + - path: nodes/grace/39/StructureOptimization/node-meta.json + hash: md5 + md5: b24073255bd3071becedb359262a2556 + size: 64 + - path: nodes/grace/39/StructureOptimization/plots.csv + hash: md5 + md5: cde54eb92bd0f20a35d3295f8d5fff4e + size: 1506 + initialize_LoadDataFile_2: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_2 + deps: + - path: dataset/Ru_Ni_dft_3.xyz + hash: md5 + md5: e6f16f52b1f1f782f72c05df00f5cdf4 + size: 4724 + params: + params.yaml: + initialize_LoadDataFile_2: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 2fc8945f8f91a7228c9c9bf74512c99b + size: 64 + grace_3_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_3_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 2fc8945f8f91a7228c9c9bf74512c99b + size: 64 + params: + params.yaml: + grace_3_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/3/StructureOptimization/frames.traj + hash: md5 + md5: 2c67fd1b64274b6d50bacbaeb01604e4 + size: 138964 + - path: nodes/grace/3/StructureOptimization/node-meta.json + hash: md5 + md5: 832aaf174f1b5e11ad36066c0a9a026a + size: 64 + - path: nodes/grace/3/StructureOptimization/plots.csv + hash: md5 + md5: fa41e1ea8ab983710a3914209dda7341 + size: 2060 + initialize_LoadDataFile_400: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_400 + deps: + - path: dataset/Ru_Ni_dft_400.xyz + hash: md5 + md5: 6ee99dc46075f085b0df857be74176eb + size: 4728 + params: + params.yaml: + initialize_LoadDataFile_400: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_400/node-meta.json + hash: md5 + md5: 70e1d8bb9d7dc760af2de907e951bcd8 + size: 64 + grace_400_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_400_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_400/node-meta.json + hash: md5 + md5: 70e1d8bb9d7dc760af2de907e951bcd8 + size: 64 + params: + params.yaml: + grace_400_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/400/StructureOptimization/frames.traj + hash: md5 + md5: 37070eb6e895c46e8c72ef819926138f + size: 148886 + - path: nodes/grace/400/StructureOptimization/node-meta.json + hash: md5 + md5: 00f3b5ba2840a9b57eade4ecf01e4210 + size: 64 + - path: nodes/grace/400/StructureOptimization/plots.csv + hash: md5 + md5: 2be0281751b6eba9adaba12e0099929b + size: 2216 + initialize_LoadDataFile_401: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_401 + deps: + - path: dataset/Ru_Ni_dft_401.xyz + hash: md5 + md5: 42881cda3e088233e7cacdc2d188f7bb + size: 4401 + params: + params.yaml: + initialize_LoadDataFile_401: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_401/node-meta.json + hash: md5 + md5: c74c58e94145e546279fdc52412ec32b + size: 64 + grace_401_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_401_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_401/node-meta.json + hash: md5 + md5: c74c58e94145e546279fdc52412ec32b + size: 64 + params: + params.yaml: + grace_401_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/401/StructureOptimization/frames.traj + hash: md5 + md5: 7568201903d6866c5787e242e115e5e5 + size: 124078 + - path: nodes/grace/401/StructureOptimization/node-meta.json + hash: md5 + md5: 16808985c866723e5658c3407f83650a + size: 64 + - path: nodes/grace/401/StructureOptimization/plots.csv + hash: md5 + md5: 6ed6a636163ef58114ff7bab0d08a0ca + size: 1912 + initialize_LoadDataFile_402: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_402 + deps: + - path: dataset/Ru_Ni_dft_402.xyz + hash: md5 + md5: 520cbada2fb7e3cbbf1846fd2f14ba18 + size: 4717 + params: + params.yaml: + initialize_LoadDataFile_402: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_402/node-meta.json + hash: md5 + md5: 3336b981010ec1f04342849be2d76b0d + size: 64 + grace_402_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_402_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_402/node-meta.json + hash: md5 + md5: 3336b981010ec1f04342849be2d76b0d + size: 64 + params: + params.yaml: + grace_402_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/402/StructureOptimization/frames.traj + hash: md5 + md5: c6aec1fb112540a07910e5f00dc0d229 + size: 153775 + - path: nodes/grace/402/StructureOptimization/node-meta.json + hash: md5 + md5: 2e45a05dfcf55c5c73ff9876c80b3771 + size: 64 + - path: nodes/grace/402/StructureOptimization/plots.csv + hash: md5 + md5: 30751718430532eb46e3cb7d5f7b28a5 + size: 2304 + initialize_LoadDataFile_403: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_403 + deps: + - path: dataset/Ru_Ni_dft_403.xyz + hash: md5 + md5: d11b5152e03d9bdfdbf32c4d65125501 + size: 4609 + params: + params.yaml: + initialize_LoadDataFile_403: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_403/node-meta.json + hash: md5 + md5: 0d85fd746f369f31ea4fdf46e6d5bf0b + size: 64 + grace_403_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_403_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_403/node-meta.json + hash: md5 + md5: 0d85fd746f369f31ea4fdf46e6d5bf0b + size: 64 + params: + params.yaml: + grace_403_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/403/StructureOptimization/frames.traj + hash: md5 + md5: e5c8ec9f30308f4a74ac7640a0622321 + size: 521742 + - path: nodes/grace/403/StructureOptimization/node-meta.json + hash: md5 + md5: 8389d5078830571cdbcdc9c89b77a792 + size: 64 + - path: nodes/grace/403/StructureOptimization/plots.csv + hash: md5 + md5: 5fbc2dd0a78b223e2fc3d52acd96979d + size: 8665 + initialize_LoadDataFile_405: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_405 + deps: + - path: dataset/Ru_Ni_dft_404.xyz + hash: md5 + md5: 68baa6b6d63e8548a969a39665f16099 + size: 4610 + params: + params.yaml: + initialize_LoadDataFile_405: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_405/node-meta.json + hash: md5 + md5: 9af9fd77533a003ad8d7460223c0b933 + size: 64 + grace_404_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_404_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_405/node-meta.json + hash: md5 + md5: 9af9fd77533a003ad8d7460223c0b933 + size: 64 + params: + params.yaml: + grace_404_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/404/StructureOptimization/frames.traj + hash: md5 + md5: a90fe9ed83486eec14c8c2cb5b391d3a + size: 101710 + - path: nodes/grace/404/StructureOptimization/node-meta.json + hash: md5 + md5: c70e868c705f88fc83832bd01f11f166 + size: 64 + - path: nodes/grace/404/StructureOptimization/plots.csv + hash: md5 + md5: 8fec02b72b9930111e3574a3243aca55 + size: 1708 + initialize_LoadDataFile_404: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_404 + deps: + - path: dataset/Ru_Ni_dft_405.xyz + hash: md5 + md5: a22aa5b44934b7e58d286afa7918c274 + size: 4832 + params: + params.yaml: + initialize_LoadDataFile_404: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_404/node-meta.json + hash: md5 + md5: af42a5bbfd9e1bf35199c81964a2e79b + size: 64 + grace_405_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_405_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_404/node-meta.json + hash: md5 + md5: af42a5bbfd9e1bf35199c81964a2e79b + size: 64 + params: + params.yaml: + grace_405_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/405/StructureOptimization/frames.traj + hash: md5 + md5: 5bd31426829e5337811c5d725df76c51 + size: 133099 + - path: nodes/grace/405/StructureOptimization/node-meta.json + hash: md5 + md5: cae8ad0ec4d5205aa37c7cb422bb2f3e + size: 64 + - path: nodes/grace/405/StructureOptimization/plots.csv + hash: md5 + md5: b4dc13f854f7c6384fc18343818f177f + size: 1926 + initialize_LoadDataFile_406: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_406 + deps: + - path: dataset/Ru_Ni_dft_406.xyz + hash: md5 + md5: f8849fc8324029203e7807a72ecf870c + size: 4723 + params: + params.yaml: + initialize_LoadDataFile_406: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_406/node-meta.json + hash: md5 + md5: 829701816e0d9ae9e3c4271fc3b16c25 + size: 64 + grace_406_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_406_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_406/node-meta.json + hash: md5 + md5: 829701816e0d9ae9e3c4271fc3b16c25 + size: 64 + params: + params.yaml: + grace_406_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/406/StructureOptimization/frames.traj + hash: md5 + md5: a60ff865ad69ad8d398a8390cf8db3fe + size: 93547 + - path: nodes/grace/406/StructureOptimization/node-meta.json + hash: md5 + md5: 4e16564b4276c26a42983c0e117de408 + size: 64 + - path: nodes/grace/406/StructureOptimization/plots.csv + hash: md5 + md5: 0f3941c4d7a940e8581479490f62152b + size: 1542 + initialize_LoadDataFile_407: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_407 + deps: + - path: dataset/Ru_Ni_dft_407.xyz + hash: md5 + md5: 83c8cc85477b4070a4421073bc289222 + size: 4620 + params: + params.yaml: + initialize_LoadDataFile_407: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_407/node-meta.json + hash: md5 + md5: 4724085939b40e822315c75c8efb3523 + size: 64 + grace_407_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_407_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_407/node-meta.json + hash: md5 + md5: 4724085939b40e822315c75c8efb3523 + size: 64 + params: + params.yaml: + grace_407_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/407/StructureOptimization/frames.traj + hash: md5 + md5: b24db36bb5e5774f06d7ba8e37825bd3 + size: 154022 + - path: nodes/grace/407/StructureOptimization/node-meta.json + hash: md5 + md5: 3569f68b4903f9d65ecfc0e136b3ff82 + size: 64 + - path: nodes/grace/407/StructureOptimization/plots.csv + hash: md5 + md5: a8bccccc01a8b00e16478282ebb2cdfd + size: 2337 + initialize_LoadDataFile_408: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_408 + deps: + - path: dataset/Ru_Ni_dft_408.xyz + hash: md5 + md5: e97438f1fce85472cdcbf91d590a4fa2 + size: 4715 + params: + params.yaml: + initialize_LoadDataFile_408: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_408/node-meta.json + hash: md5 + md5: a1dddc05025870f579e132a38ea1cda0 + size: 64 + grace_408_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_408_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_408/node-meta.json + hash: md5 + md5: a1dddc05025870f579e132a38ea1cda0 + size: 64 + params: + params.yaml: + grace_408_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/408/StructureOptimization/frames.traj + hash: md5 + md5: ada85527bdb3217c66c47837853ea29e + size: 169152 + - path: nodes/grace/408/StructureOptimization/node-meta.json + hash: md5 + md5: 8594cb39d3339b7e9b120e3a8c81028d + size: 64 + - path: nodes/grace/408/StructureOptimization/plots.csv + hash: md5 + md5: 86f71d35b8c775387ad6d6e1d573d613 + size: 2550 + initialize_LoadDataFile_409: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_409 + deps: + - path: dataset/Ru_Ni_dft_409.xyz + hash: md5 + md5: 9e769cde23c3d1ab9da8da2e7ee53454 + size: 4715 + params: + params.yaml: + initialize_LoadDataFile_409: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_409/node-meta.json + hash: md5 + md5: 58e35133d0338b095eb26ffeca8df24e + size: 64 + grace_409_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_409_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_409/node-meta.json + hash: md5 + md5: 58e35133d0338b095eb26ffeca8df24e + size: 64 + params: + params.yaml: + grace_409_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/409/StructureOptimization/frames.traj + hash: md5 + md5: 597ffbecd5932b8559a7db0ddfd44766 + size: 135785 + - path: nodes/grace/409/StructureOptimization/node-meta.json + hash: md5 + md5: 43c30a66d4bc0d32afc92556b53079c6 + size: 64 + - path: nodes/grace/409/StructureOptimization/plots.csv + hash: md5 + md5: c9d28f6c210a22d2496835afacf789d9 + size: 2001 + initialize_LoadDataFile_27: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_27 + deps: + - path: dataset/Ru_Ni_dft_40.xyz + hash: md5 + md5: 8c8ef5682f6cc194965a562d0f98d083 + size: 4739 + params: + params.yaml: + initialize_LoadDataFile_27: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_27/node-meta.json + hash: md5 + md5: 2aba496079cbdf8c20b84e8e25147d6d + size: 64 + grace_40_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_40_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_27/node-meta.json + hash: md5 + md5: 2aba496079cbdf8c20b84e8e25147d6d + size: 64 + params: + params.yaml: + grace_40_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/40/StructureOptimization/frames.traj + hash: md5 + md5: be48fad53bd5d7c9b6e43ef67659c434 + size: 302201 + - path: nodes/grace/40/StructureOptimization/node-meta.json + hash: md5 + md5: 464b4d03fa9187c9576ef10510fc7300 + size: 64 + - path: nodes/grace/40/StructureOptimization/plots.csv + hash: md5 + md5: 58453bd4cd067b9630b8dc75be1c7045 + size: 4814 + initialize_LoadDataFile_410: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_410 + deps: + - path: dataset/Ru_Ni_dft_410.xyz + hash: md5 + md5: ae53318ba50410b40b7c20f7648ba681 + size: 4503 + params: + params.yaml: + initialize_LoadDataFile_410: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_410/node-meta.json + hash: md5 + md5: 03c94702d9aa5a10f0f54ad676ea2fd1 + size: 64 + grace_410_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_410_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_410/node-meta.json + hash: md5 + md5: 03c94702d9aa5a10f0f54ad676ea2fd1 + size: 64 + params: + params.yaml: + grace_410_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/410/StructureOptimization/frames.traj + hash: md5 + md5: e4161e2522a9856b8348b19570a75261 + size: 158369 + - path: nodes/grace/410/StructureOptimization/node-meta.json + hash: md5 + md5: d0f715c57b02affb53823c3a79ea49f4 + size: 64 + - path: nodes/grace/410/StructureOptimization/plots.csv + hash: md5 + md5: 17d9d0caa642450fe0920f20244e0fb9 + size: 2445 + initialize_LoadDataFile_412: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_412 + deps: + - path: dataset/Ru_Ni_dft_411.xyz + hash: md5 + md5: a114cfd3168af8da0e915af9352682e0 + size: 4925 + params: + params.yaml: + initialize_LoadDataFile_412: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_412/node-meta.json + hash: md5 + md5: 3c37fc11cdd52590abfac3ec4b422bff + size: 64 + grace_411_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_411_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_412/node-meta.json + hash: md5 + md5: 3c37fc11cdd52590abfac3ec4b422bff + size: 64 + params: + params.yaml: + grace_411_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/411/StructureOptimization/frames.traj + hash: md5 + md5: 44aef1402b0e8293e52a5c63109bffd9 + size: 343018 + - path: nodes/grace/411/StructureOptimization/node-meta.json + hash: md5 + md5: 7649ce4ea2c54a22ac8b8b53a29026a3 + size: 64 + - path: nodes/grace/411/StructureOptimization/plots.csv + hash: md5 + md5: 2360066985e8f16976d87bf4ffac26f7 + size: 5286 + initialize_LoadDataFile_411: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_411 + deps: + - path: dataset/Ru_Ni_dft_412.xyz + hash: md5 + md5: 8736aafffdafd8ee017ca7516dd9cff1 + size: 4714 + params: + params.yaml: + initialize_LoadDataFile_411: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_411/node-meta.json + hash: md5 + md5: dfbf605e86e4de4b9df45ca4ba93abf0 + size: 64 + grace_412_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_412_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_411/node-meta.json + hash: md5 + md5: dfbf605e86e4de4b9df45ca4ba93abf0 + size: 64 + params: + params.yaml: + grace_412_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/412/StructureOptimization/frames.traj + hash: md5 + md5: 0440c18206f16e19a78657ebae5b573f + size: 169170 + - path: nodes/grace/412/StructureOptimization/node-meta.json + hash: md5 + md5: b36aa9c5a767d59a8c04efb5e2c58a55 + size: 64 + - path: nodes/grace/412/StructureOptimization/plots.csv + hash: md5 + md5: ff792f374b49727b2b7d834d6eb4eb46 + size: 2558 + initialize_LoadDataFile_413: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_413 + deps: + - path: dataset/Ru_Ni_dft_413.xyz + hash: md5 + md5: 40f22f61c71057dfa72ab644620f7c60 + size: 4821 + params: + params.yaml: + initialize_LoadDataFile_413: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_413/node-meta.json + hash: md5 + md5: f3136568c0904fc235962e86872d67c8 + size: 64 + grace_413_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_413_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_413/node-meta.json + hash: md5 + md5: f3136568c0904fc235962e86872d67c8 + size: 64 + params: + params.yaml: + grace_413_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/413/StructureOptimization/frames.traj + hash: md5 + md5: f8f50bfc16982bfb766043b793c1b356 + size: 137989 + - path: nodes/grace/413/StructureOptimization/node-meta.json + hash: md5 + md5: 92ca9d35e8bb7c0d071414a7eab93dc7 + size: 64 + - path: nodes/grace/413/StructureOptimization/plots.csv + hash: md5 + md5: c9427b14902e997afb922d5d7ca498c7 + size: 2007 + initialize_LoadDataFile_414: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_414 + deps: + - path: dataset/Ru_Ni_dft_414.xyz + hash: md5 + md5: d0b4d75fc8454095f0d0fced3cc1bf1f + size: 4607 + params: + params.yaml: + initialize_LoadDataFile_414: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_414/node-meta.json + hash: md5 + md5: e596639b80aec5d6b127c99b6cebfb46 + size: 64 + grace_414_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_414_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_414/node-meta.json + hash: md5 + md5: e596639b80aec5d6b127c99b6cebfb46 + size: 64 + params: + params.yaml: + grace_414_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/414/StructureOptimization/frames.traj + hash: md5 + md5: 1eb6fe1de6f0a0cd57d71552ecc63977 + size: 153623 + - path: nodes/grace/414/StructureOptimization/node-meta.json + hash: md5 + md5: b9cddd13d64e19e5e421f75996cc246c + size: 64 + - path: nodes/grace/414/StructureOptimization/plots.csv + hash: md5 + md5: be2f00a8db49aceeaa5ed1403d5c2259 + size: 2329 + initialize_LoadDataFile_415: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_415 + deps: + - path: dataset/Ru_Ni_dft_415.xyz + hash: md5 + md5: 87862424393340b7ced1ab650cf57f57 + size: 4923 + params: + params.yaml: + initialize_LoadDataFile_415: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_415/node-meta.json + hash: md5 + md5: 0d5bf13bc27f8fce516d61bb6db22c7d + size: 64 + grace_415_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_415_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_415/node-meta.json + hash: md5 + md5: 0d5bf13bc27f8fce516d61bb6db22c7d + size: 64 + params: + params.yaml: + grace_415_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/415/StructureOptimization/frames.traj + hash: md5 + md5: 7c3fd85ff8ce822abc880d95f6ad3bf6 + size: 107470 + - path: nodes/grace/415/StructureOptimization/node-meta.json + hash: md5 + md5: 9727feddec5827e1872a51811df15cc5 + size: 64 + - path: nodes/grace/415/StructureOptimization/plots.csv + hash: md5 + md5: 75dd111e8f19ff62998a2ef3b7f2ca15 + size: 1703 + initialize_LoadDataFile_417: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_417 + deps: + - path: dataset/Ru_Ni_dft_416.xyz + hash: md5 + md5: cee9e0bc6ef9151d3b3b007bb0e83682 + size: 4519 + params: + params.yaml: + initialize_LoadDataFile_417: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_417/node-meta.json + hash: md5 + md5: 7961ab53e070069248c959b19744406b + size: 64 + grace_416_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_416_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_417/node-meta.json + hash: md5 + md5: 7961ab53e070069248c959b19744406b + size: 64 + params: + params.yaml: + grace_416_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/416/StructureOptimization/frames.traj + hash: md5 + md5: fcea993fcbc96bd51c4090873f4d096c + size: 158881 + - path: nodes/grace/416/StructureOptimization/node-meta.json + hash: md5 + md5: 966d1916cb5bad797421d9eb7b669c88 + size: 64 + - path: nodes/grace/416/StructureOptimization/plots.csv + hash: md5 + md5: aa6b158219a16096758fe515e51d43a4 + size: 2445 + initialize_LoadDataFile_416: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_416 + deps: + - path: dataset/Ru_Ni_dft_417.xyz + hash: md5 + md5: d145e30554a3174338cd03dcd7240908 + size: 4507 + params: + params.yaml: + initialize_LoadDataFile_416: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_416/node-meta.json + hash: md5 + md5: e17c7b3334d430418530e1398a6e49dd + size: 64 + grace_417_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_417_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_416/node-meta.json + hash: md5 + md5: e17c7b3334d430418530e1398a6e49dd + size: 64 + params: + params.yaml: + grace_417_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/417/StructureOptimization/frames.traj + hash: md5 + md5: 1941411e290d2bf8e64d769184784a6e + size: 94821 + - path: nodes/grace/417/StructureOptimization/node-meta.json + hash: md5 + md5: 58212b7b97b06bde3baf5cff05748b53 + size: 64 + - path: nodes/grace/417/StructureOptimization/plots.csv + hash: md5 + md5: a5b72daa6fc75f6aef570682438ec21a + size: 1610 + initialize_LoadDataFile_418: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_418 + deps: + - path: dataset/Ru_Ni_dft_418.xyz + hash: md5 + md5: 18be4e0fffbf21e39aaf45e7de27fd43 + size: 4717 + params: + params.yaml: + initialize_LoadDataFile_418: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_418/node-meta.json + hash: md5 + md5: 00dd179a86f48c906010371a786f2528 + size: 64 + grace_418_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_418_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_418/node-meta.json + hash: md5 + md5: 00dd179a86f48c906010371a786f2528 + size: 64 + params: + params.yaml: + grace_418_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/418/StructureOptimization/frames.traj + hash: md5 + md5: a0429cc13f5c23fd0efce38bb5ef131d + size: 130615 + - path: nodes/grace/418/StructureOptimization/node-meta.json + hash: md5 + md5: 5050f94a1bd87a664c9c27967082a9c2 + size: 64 + - path: nodes/grace/418/StructureOptimization/plots.csv + hash: md5 + md5: ebc4115d2a49a47ccca76c19e15b04b2 + size: 1919 + initialize_LoadDataFile_420: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_420 + deps: + - path: dataset/Ru_Ni_dft_419.xyz + hash: md5 + md5: b4a30960db42f8591559496aa8f5d82d + size: 4401 + params: + params.yaml: + initialize_LoadDataFile_420: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_420/node-meta.json + hash: md5 + md5: 7ed1f08e47c27f42823a47d1c6afe287 + size: 64 + grace_419_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_419_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_420/node-meta.json + hash: md5 + md5: 7ed1f08e47c27f42823a47d1c6afe287 + size: 64 + params: + params.yaml: + grace_419_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/419/StructureOptimization/frames.traj + hash: md5 + md5: 1c5bdb028baa1f852e41d44f9493975a + size: 76074 + - path: nodes/grace/419/StructureOptimization/node-meta.json + hash: md5 + md5: cbd995c8047037f613c86d5ac6ded1c9 + size: 64 + - path: nodes/grace/419/StructureOptimization/plots.csv + hash: md5 + md5: 28e300797de7ffda15eb5d7aeb156926 + size: 1315 + initialize_LoadDataFile_35: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_35 + deps: + - path: dataset/Ru_Ni_dft_41.xyz + hash: md5 + md5: 943762cf4369d64defb1e272f3297809 + size: 4949 + params: + params.yaml: + initialize_LoadDataFile_35: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_35/node-meta.json + hash: md5 + md5: b00513cecf03327c0de0a73b84c8287d + size: 64 + grace_41_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_41_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_35/node-meta.json + hash: md5 + md5: b00513cecf03327c0de0a73b84c8287d + size: 64 + params: + params.yaml: + grace_41_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/41/StructureOptimization/frames.traj + hash: md5 + md5: 70be8fb0d5424bbfb6133543385d9a8f + size: 143802 + - path: nodes/grace/41/StructureOptimization/node-meta.json + hash: md5 + md5: 79a0bb155852656c90d1e3c169ccdd90 + size: 64 + - path: nodes/grace/41/StructureOptimization/plots.csv + hash: md5 + md5: 7d375ff897a8db28d4b992c24a7ab269 + size: 2070 + initialize_LoadDataFile_419: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_419 + deps: + - path: dataset/Ru_Ni_dft_420.xyz + hash: md5 + md5: 2618b7031d39813dc0b242d0b6531a85 + size: 4726 + params: + params.yaml: + initialize_LoadDataFile_419: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_419/node-meta.json + hash: md5 + md5: 9fc4617f5d006d785fc3c2f37af41a76 + size: 64 + grace_420_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_420_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_419/node-meta.json + hash: md5 + md5: 9fc4617f5d006d785fc3c2f37af41a76 + size: 64 + params: + params.yaml: + grace_420_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/420/StructureOptimization/frames.traj + hash: md5 + md5: 2811447d5b9b8c4f342488d5dc730fe7 + size: 156679 + - path: nodes/grace/420/StructureOptimization/node-meta.json + hash: md5 + md5: 4d6ba637e57d1680550a4ad61fbe95f8 + size: 64 + - path: nodes/grace/420/StructureOptimization/plots.csv + hash: md5 + md5: 34bc371132e363a4031eac487f6a875f + size: 2339 + initialize_LoadDataFile_421: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_421 + deps: + - path: dataset/Ru_Ni_dft_421.xyz + hash: md5 + md5: ba3aec0e5556de38b08f0713ac3e2ba3 + size: 4609 + params: + params.yaml: + initialize_LoadDataFile_421: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_421/node-meta.json + hash: md5 + md5: 0e362aca10b0fbd8a85c3b3223de45d0 + size: 64 + grace_421_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_421_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_421/node-meta.json + hash: md5 + md5: 0e362aca10b0fbd8a85c3b3223de45d0 + size: 64 + params: + params.yaml: + grace_421_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/421/StructureOptimization/frames.traj + hash: md5 + md5: bcb8e50863ad31ecb11b9505b2c3d8a3 + size: 101691 + - path: nodes/grace/421/StructureOptimization/node-meta.json + hash: md5 + md5: 8b381c97b73c750d1e76340a94e1241e + size: 64 + - path: nodes/grace/421/StructureOptimization/plots.csv + hash: md5 + md5: be20d6b8ca1219b4f0bf2f0edf28a77c + size: 1712 + initialize_LoadDataFile_422: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_422 + deps: + - path: dataset/Ru_Ni_dft_422.xyz + hash: md5 + md5: e5ab7208e1c87240f336f867087f16b2 + size: 4824 + params: + params.yaml: + initialize_LoadDataFile_422: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_422/node-meta.json + hash: md5 + md5: 51718860c3b36329e497c92d81a77593 + size: 64 + grace_422_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_422_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_422/node-meta.json + hash: md5 + md5: 51718860c3b36329e497c92d81a77593 + size: 64 + params: + params.yaml: + grace_422_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/422/StructureOptimization/frames.traj + hash: md5 + md5: 0bd3717c13567fba98f021ee758b227d + size: 132801 + - path: nodes/grace/422/StructureOptimization/node-meta.json + hash: md5 + md5: 2f216e925e00b99b42ab0eba98325292 + size: 64 + - path: nodes/grace/422/StructureOptimization/plots.csv + hash: md5 + md5: d0221555d86c73cc9abfb8517e5810d9 + size: 1924 + initialize_LoadDataFile_424: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_424 + deps: + - path: dataset/Ru_Ni_dft_423.xyz + hash: md5 + md5: c23fdcae5c28b1f84333b9b765541551 + size: 4620 + params: + params.yaml: + initialize_LoadDataFile_424: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_424/node-meta.json + hash: md5 + md5: 0ec06bdaf618fa966c9e1971d3b1dc5b + size: 64 + grace_423_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_423_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_424/node-meta.json + hash: md5 + md5: 0ec06bdaf618fa966c9e1971d3b1dc5b + size: 64 + params: + params.yaml: + grace_423_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/423/StructureOptimization/frames.traj + hash: md5 + md5: f6385f93246d8cec07e46d49689d07b5 + size: 523230 + - path: nodes/grace/423/StructureOptimization/node-meta.json + hash: md5 + md5: 72189f2acbf23f1094b457a09713cba0 + size: 64 + - path: nodes/grace/423/StructureOptimization/plots.csv + hash: md5 + md5: 5930d947eb2e46d1a4f547062863c0bc + size: 8612 + initialize_LoadDataFile_423: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_423 + deps: + - path: dataset/Ru_Ni_dft_424.xyz + hash: md5 + md5: 93085df2140c28301f76cb369bbd0992 + size: 4716 + params: + params.yaml: + initialize_LoadDataFile_423: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_423/node-meta.json + hash: md5 + md5: 39820c87bbf36ccdc4a46ac488bac93f + size: 64 + grace_424_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_424_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_423/node-meta.json + hash: md5 + md5: 39820c87bbf36ccdc4a46ac488bac93f + size: 64 + params: + params.yaml: + grace_424_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/424/StructureOptimization/frames.traj + hash: md5 + md5: 174f0942c02df22a7383dc9f2b6ca73b + size: 169118 + - path: nodes/grace/424/StructureOptimization/node-meta.json + hash: md5 + md5: 3737c66a2cd107769587455fa689d6d7 + size: 64 + - path: nodes/grace/424/StructureOptimization/plots.csv + hash: md5 + md5: e16f1860ab4731e99bdedf04756050d6 + size: 2572 + initialize_LoadDataFile_425: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_425 + deps: + - path: dataset/Ru_Ni_dft_425.xyz + hash: md5 + md5: 5d41b640ff9a6240fb37725bd3307088 + size: 4728 + params: + params.yaml: + initialize_LoadDataFile_425: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_425/node-meta.json + hash: md5 + md5: ceca16b9bf4019ccaff5d25d852f913c + size: 64 + grace_425_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_425_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_425/node-meta.json + hash: md5 + md5: ceca16b9bf4019ccaff5d25d852f913c + size: 64 + params: + params.yaml: + grace_425_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/425/StructureOptimization/frames.traj + hash: md5 + md5: 0ff0e2f049b0019880cdb5303d441779 + size: 154101 + - path: nodes/grace/425/StructureOptimization/node-meta.json + hash: md5 + md5: 3b5c8efa52662fcef20af1af82a51d67 + size: 64 + - path: nodes/grace/425/StructureOptimization/plots.csv + hash: md5 + md5: 72271048b372173481c2d1b143a645b7 + size: 2293 + initialize_LoadDataFile_426: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_426 + deps: + - path: dataset/Ru_Ni_dft_426.xyz + hash: md5 + md5: 4d8cee8a9e6470951e72a58efd352cef + size: 4505 + params: + params.yaml: + initialize_LoadDataFile_426: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_426/node-meta.json + hash: md5 + md5: 7b25d71843cac10a36a815cbf14b41f4 + size: 64 + grace_426_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_426_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_426/node-meta.json + hash: md5 + md5: 7b25d71843cac10a36a815cbf14b41f4 + size: 64 + params: + params.yaml: + grace_426_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/426/StructureOptimization/frames.traj + hash: md5 + md5: a24af1295dc8053131f75b07edb7d216 + size: 512248 + - path: nodes/grace/426/StructureOptimization/node-meta.json + hash: md5 + md5: 6512bc36373c5b874ecfa4719ae52658 + size: 64 + - path: nodes/grace/426/StructureOptimization/plots.csv + hash: md5 + md5: 1409e6d048455f88d17248fd20e084f5 + size: 8570 + initialize_LoadDataFile_427: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_427 + deps: + - path: dataset/Ru_Ni_dft_427.xyz + hash: md5 + md5: 27feba7ad6cae47bdcce5a5c0df8a14b + size: 4926 + params: + params.yaml: + initialize_LoadDataFile_427: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_427/node-meta.json + hash: md5 + md5: 41fc1b5babca8421368d686e27ab2dab + size: 64 + grace_427_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_427_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_427/node-meta.json + hash: md5 + md5: 41fc1b5babca8421368d686e27ab2dab + size: 64 + params: + params.yaml: + grace_427_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/427/StructureOptimization/frames.traj + hash: md5 + md5: c3b9ef9655f7fa912886efda86a9432b + size: 297732 + - path: nodes/grace/427/StructureOptimization/node-meta.json + hash: md5 + md5: bc32f13ced11122a33a16bbf2097ebe3 + size: 64 + - path: nodes/grace/427/StructureOptimization/plots.csv + hash: md5 + md5: 32ee3a110ba989db68b7764c982cca4a + size: 4551 + initialize_LoadDataFile_429: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_429 + deps: + - path: dataset/Ru_Ni_dft_428.xyz + hash: md5 + md5: a38d2a502c7fac7cbeaf1933297b5534 + size: 4712 + params: + params.yaml: + initialize_LoadDataFile_429: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_429/node-meta.json + hash: md5 + md5: a75487084ae56744d9054f04b7ceb4e7 + size: 64 + grace_428_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_428_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_429/node-meta.json + hash: md5 + md5: a75487084ae56744d9054f04b7ceb4e7 + size: 64 + params: + params.yaml: + grace_428_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/428/StructureOptimization/frames.traj + hash: md5 + md5: e550ec7fcb8261db120c46c3f7024160 + size: 326083 + - path: nodes/grace/428/StructureOptimization/node-meta.json + hash: md5 + md5: 53d49906b5ab824c58ba700ef07197b8 + size: 64 + - path: nodes/grace/428/StructureOptimization/plots.csv + hash: md5 + md5: 0bb7e22855c94b6cd8621e89593df90e + size: 5146 + initialize_LoadDataFile_428: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_428 + deps: + - path: dataset/Ru_Ni_dft_429.xyz + hash: md5 + md5: 2669ff321cb66c5490eb85db5e7c5e79 + size: 4820 + params: + params.yaml: + initialize_LoadDataFile_428: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_428/node-meta.json + hash: md5 + md5: 7dde687d84ffadbf66b1b95161c22810 + size: 64 + grace_429_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_429_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_428/node-meta.json + hash: md5 + md5: 7dde687d84ffadbf66b1b95161c22810 + size: 64 + params: + params.yaml: + grace_429_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/429/StructureOptimization/frames.traj + hash: md5 + md5: 670e688f6616d057ffc41965a08247b5 + size: 137982 + - path: nodes/grace/429/StructureOptimization/node-meta.json + hash: md5 + md5: c9941d665ed81cc8cb1b715b1f1a2004 + size: 64 + - path: nodes/grace/429/StructureOptimization/plots.csv + hash: md5 + md5: 83e1a255a60e1e077c14b2aedcb99915 + size: 1999 + initialize_LoadDataFile_49: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_49 + deps: + - path: dataset/Ru_Ni_dft_42.xyz + hash: md5 + md5: d6743c35ecada109f84b2662f01333fe + size: 4847 + params: + params.yaml: + initialize_LoadDataFile_49: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_49/node-meta.json + hash: md5 + md5: 6d8b669d6e76733619c495b4d68aa309 + size: 64 + grace_42_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_42_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_49/node-meta.json + hash: md5 + md5: 6d8b669d6e76733619c495b4d68aa309 + size: 64 + params: + params.yaml: + grace_42_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/42/StructureOptimization/frames.traj + hash: md5 + md5: 568d2e8217f4ac7ec3b2985979769d98 + size: 128448 + - path: nodes/grace/42/StructureOptimization/node-meta.json + hash: md5 + md5: 6fe1eed04f6fde06b258dbd67add7b9e + size: 64 + - path: nodes/grace/42/StructureOptimization/plots.csv + hash: md5 + md5: 3119f16bb14c367d705c678e7a722f06 + size: 1845 + initialize_LoadDataFile_430: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_430 + deps: + - path: dataset/Ru_Ni_dft_430.xyz + hash: md5 + md5: 7c157d282ff69394a7591de5631737ba + size: 4817 + params: + params.yaml: + initialize_LoadDataFile_430: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_430/node-meta.json + hash: md5 + md5: 0da7dc360eb7cd772793e763a6c5fb05 + size: 64 + grace_430_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_430_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_430/node-meta.json + hash: md5 + md5: 0da7dc360eb7cd772793e763a6c5fb05 + size: 64 + params: + params.yaml: + grace_430_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/430/StructureOptimization/frames.traj + hash: md5 + md5: 7b84a2bd914abc1825df77765290c409 + size: 130151 + - path: nodes/grace/430/StructureOptimization/node-meta.json + hash: md5 + md5: f376da9545f40fd9013feaca99cf7fc8 + size: 64 + - path: nodes/grace/430/StructureOptimization/plots.csv + hash: md5 + md5: 39f302cbf6a181c5fc59cfb48709510c + size: 1888 + initialize_LoadDataFile_431: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_431 + deps: + - path: dataset/Ru_Ni_dft_431.xyz + hash: md5 + md5: 58c1a8d6b865d1c6ebb54960d184a9e4 + size: 4607 + params: + params.yaml: + initialize_LoadDataFile_431: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_431/node-meta.json + hash: md5 + md5: 86db4059b775e774132b00d5fcf76ea2 + size: 64 + grace_431_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_431_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_431/node-meta.json + hash: md5 + md5: 86db4059b775e774132b00d5fcf76ea2 + size: 64 + params: + params.yaml: + grace_431_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/431/StructureOptimization/frames.traj + hash: md5 + md5: 8d5bc1987d5eb03144ea09b0a26d0561 + size: 522443 + - path: nodes/grace/431/StructureOptimization/node-meta.json + hash: md5 + md5: f52001c7cd306a26799847a2b36ea195 + size: 64 + - path: nodes/grace/431/StructureOptimization/plots.csv + hash: md5 + md5: 4496006ec99f3f11de9204bccb95c682 + size: 8716 + initialize_LoadDataFile_432: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_432 + deps: + - path: dataset/Ru_Ni_dft_432.xyz + hash: md5 + md5: a6ac7a22f7155b03d11483ebb339fc90 + size: 4511 + params: + params.yaml: + initialize_LoadDataFile_432: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_432/node-meta.json + hash: md5 + md5: 195257c0644a7b61bf53cd4d06c0e4a3 + size: 64 + grace_432_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_432_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_432/node-meta.json + hash: md5 + md5: 195257c0644a7b61bf53cd4d06c0e4a3 + size: 64 + params: + params.yaml: + grace_432_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/432/StructureOptimization/frames.traj + hash: md5 + md5: 578dd5ff570f048ceeaac43170afa0a0 + size: 80070 + - path: nodes/grace/432/StructureOptimization/node-meta.json + hash: md5 + md5: 31c2d0bb0dc2b1e0b57394399bce013b + size: 64 + - path: nodes/grace/432/StructureOptimization/plots.csv + hash: md5 + md5: 23d365a1b99db91bdb12fd7e486eeffd + size: 1359 + initialize_LoadDataFile_434: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_434 + deps: + - path: dataset/Ru_Ni_dft_433.xyz + hash: md5 + md5: bf2971335df0c8d9e8a536af03e448b5 + size: 4719 + params: + params.yaml: + initialize_LoadDataFile_434: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_434/node-meta.json + hash: md5 + md5: 3253657888cf5324c54d62f1e1432284 + size: 64 + grace_433_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_433_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_434/node-meta.json + hash: md5 + md5: 3253657888cf5324c54d62f1e1432284 + size: 64 + params: + params.yaml: + grace_433_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/433/StructureOptimization/frames.traj + hash: md5 + md5: 20e91f56a9c9acf5ed2305cf390fe55b + size: 148950 + - path: nodes/grace/433/StructureOptimization/node-meta.json + hash: md5 + md5: b6d2880db977e5aaa2b58c6a1c8c0e21 + size: 64 + - path: nodes/grace/433/StructureOptimization/plots.csv + hash: md5 + md5: 9d84680ffc79d3ed1c1f875ba954b8fd + size: 2223 + initialize_LoadDataFile_433: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_433 + deps: + - path: dataset/Ru_Ni_dft_434.xyz + hash: md5 + md5: 587cc43365f1f33ae102383ec7268cc0 + size: 4398 + params: + params.yaml: + initialize_LoadDataFile_433: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_433/node-meta.json + hash: md5 + md5: 4596ca3208886b35cc6b5b5da79293c0 + size: 64 + grace_434_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_434_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_433/node-meta.json + hash: md5 + md5: 4596ca3208886b35cc6b5b5da79293c0 + size: 64 + params: + params.yaml: + grace_434_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/434/StructureOptimization/frames.traj + hash: md5 + md5: 71e2bdc9a8aa5281a9364d7e14df0473 + size: 124152 + - path: nodes/grace/434/StructureOptimization/node-meta.json + hash: md5 + md5: 36f8bf1ffa201713683b05a375dc84c2 + size: 64 + - path: nodes/grace/434/StructureOptimization/plots.csv + hash: md5 + md5: 44b9d6a11fab6a87efb5d58d8b886830 + size: 1911 + initialize_LoadDataFile_435: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_435 + deps: + - path: dataset/Ru_Ni_dft_435.xyz + hash: md5 + md5: 5d70dd1bd91d8609c210188bbe8e5960 + size: 4729 + params: + params.yaml: + initialize_LoadDataFile_435: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_435/node-meta.json + hash: md5 + md5: 5ab99e59790e935de124cb54fe0f74ca + size: 64 + grace_435_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_435_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_435/node-meta.json + hash: md5 + md5: 5ab99e59790e935de124cb54fe0f74ca + size: 64 + params: + params.yaml: + grace_435_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/435/StructureOptimization/frames.traj + hash: md5 + md5: 435647e257cceb22e475cd11ca5b12d4 + size: 136093 + - path: nodes/grace/435/StructureOptimization/node-meta.json + hash: md5 + md5: 049b87189888f01dd0fbd737bbbd6a9f + size: 64 + - path: nodes/grace/435/StructureOptimization/plots.csv + hash: md5 + md5: 888e1915fbb6650f7787dd67dc4fd2bd + size: 2002 + initialize_LoadDataFile_436: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_436 + deps: + - path: dataset/Ru_Ni_dft_436.xyz + hash: md5 + md5: 3fd0521b4a4b287b9771bcf40ad52b4e + size: 4610 + params: + params.yaml: + initialize_LoadDataFile_436: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_436/node-meta.json + hash: md5 + md5: 931489a2b1f149e5a42766a4069e63fd + size: 64 + grace_436_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_436_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_436/node-meta.json + hash: md5 + md5: 931489a2b1f149e5a42766a4069e63fd + size: 64 + params: + params.yaml: + grace_436_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/436/StructureOptimization/frames.traj + hash: md5 + md5: 55ca9dc067bd3caefb11733cd3505925 + size: 522057 + - path: nodes/grace/436/StructureOptimization/node-meta.json + hash: md5 + md5: be8182798f0af1586ac897e9a37e71cd + size: 64 + - path: nodes/grace/436/StructureOptimization/plots.csv + hash: md5 + md5: 90cfa4b11226e53b84b4aca11e49bc4d + size: 8643 + initialize_LoadDataFile_437: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_437 + deps: + - path: dataset/Ru_Ni_dft_437.xyz + hash: md5 + md5: 4298f73655c9c1388aa546c63e9d7233 + size: 4619 + params: + params.yaml: + initialize_LoadDataFile_437: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_437/node-meta.json + hash: md5 + md5: 95ecca091353bd510eed314f61bc1769 + size: 64 + grace_437_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_437_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_437/node-meta.json + hash: md5 + md5: 95ecca091353bd510eed314f61bc1769 + size: 64 + params: + params.yaml: + grace_437_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/437/StructureOptimization/frames.traj + hash: md5 + md5: f5dbc535232b586869fee7bd1f2d5d80 + size: 101970 + - path: nodes/grace/437/StructureOptimization/node-meta.json + hash: md5 + md5: 568ce5227fb514ff4efbd3187e66ca23 + size: 64 + - path: nodes/grace/437/StructureOptimization/plots.csv + hash: md5 + md5: cf079262205b787bcbfe583ba62e00c9 + size: 1707 + initialize_LoadDataFile_440: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_440 + deps: + - path: dataset/Ru_Ni_dft_438.xyz + hash: md5 + md5: 84f9de233f3c3679f39facb9a2f11cc6 + size: 4822 + params: + params.yaml: + initialize_LoadDataFile_440: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_440/node-meta.json + hash: md5 + md5: 4169c8e9b842f5412db0f4cba630dd05 + size: 64 + grace_438_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_438_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_440/node-meta.json + hash: md5 + md5: 4169c8e9b842f5412db0f4cba630dd05 + size: 64 + params: + params.yaml: + grace_438_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/438/StructureOptimization/frames.traj + hash: md5 + md5: c76e7522e4e77b562e01a6b43d4ae913 + size: 138001 + - path: nodes/grace/438/StructureOptimization/node-meta.json + hash: md5 + md5: cc2f893bf24525b0dc38eced2ded4487 + size: 64 + - path: nodes/grace/438/StructureOptimization/plots.csv + hash: md5 + md5: 8f4b3caf4696404e322f7db394e26fcc + size: 2007 + initialize_LoadDataFile_438: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_438 + deps: + - path: dataset/Ru_Ni_dft_439.xyz + hash: md5 + md5: ff1182474e4c7c2edb520112a3c0d574 + size: 4725 + params: + params.yaml: + initialize_LoadDataFile_438: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_438/node-meta.json + hash: md5 + md5: 382e347c6afd47c5ede50d369955cab8 + size: 64 + grace_439_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_439_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_438/node-meta.json + hash: md5 + md5: 382e347c6afd47c5ede50d369955cab8 + size: 64 + params: + params.yaml: + grace_439_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/439/StructureOptimization/frames.traj + hash: md5 + md5: 5f56df394291b32d3f6e5d81ac98d5ab + size: 93603 + - path: nodes/grace/439/StructureOptimization/node-meta.json + hash: md5 + md5: 674cb80c7c0f1731d6084155ed533ed0 + size: 64 + - path: nodes/grace/439/StructureOptimization/plots.csv + hash: md5 + md5: af82af9db7f2c76f97e45ebc44c0bcfb + size: 1542 + initialize_LoadDataFile_66: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_66 + deps: + - path: dataset/Ru_Ni_dft_43.xyz + hash: md5 + md5: bbae878f6add8d30f98ef864580fa027 + size: 4742 + params: + params.yaml: + initialize_LoadDataFile_66: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_66/node-meta.json + hash: md5 + md5: 15cb7e6c5ee97384f264916893a2a235 + size: 64 + grace_43_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_43_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_66/node-meta.json + hash: md5 + md5: 15cb7e6c5ee97384f264916893a2a235 + size: 64 + params: + params.yaml: + grace_43_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/43/StructureOptimization/frames.traj + hash: md5 + md5: 7f8c66449f483d0e441fff84e7551b92 + size: 196282 + - path: nodes/grace/43/StructureOptimization/node-meta.json + hash: md5 + md5: 89c8a0c26a3fbd874b65f21284cf8a0b + size: 64 + - path: nodes/grace/43/StructureOptimization/plots.csv + hash: md5 + md5: 59c272c8d5e7120978b2af073957d8f2 + size: 2990 + initialize_LoadDataFile_439: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_439 + deps: + - path: dataset/Ru_Ni_dft_440.xyz + hash: md5 + md5: c33564ef411481fdce9ef5f129fc6cae + size: 4607 + params: + params.yaml: + initialize_LoadDataFile_439: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_439/node-meta.json + hash: md5 + md5: bc5f8e58dff06fcc24c40edd0b1ba5f5 + size: 64 + grace_440_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_440_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_439/node-meta.json + hash: md5 + md5: bc5f8e58dff06fcc24c40edd0b1ba5f5 + size: 64 + params: + params.yaml: + grace_440_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/440/StructureOptimization/frames.traj + hash: md5 + md5: 75bcdb202f6533f9450368dcce413a3a + size: 521992 + - path: nodes/grace/440/StructureOptimization/node-meta.json + hash: md5 + md5: 090f089081f4d181525b0cc12b109cc4 + size: 64 + - path: nodes/grace/440/StructureOptimization/plots.csv + hash: md5 + md5: 01080fbd248efa7c60c6c3ca70544b52 + size: 8698 + initialize_LoadDataFile_441: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_441 + deps: + - path: dataset/Ru_Ni_dft_441.xyz + hash: md5 + md5: b16bbfcebbab30cf3cfc36ff66955dd8 + size: 4714 + params: + params.yaml: + initialize_LoadDataFile_441: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_441/node-meta.json + hash: md5 + md5: 200d6e487b092f2cf47bc0c14dd7d2c4 + size: 64 + grace_441_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_441_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_441/node-meta.json + hash: md5 + md5: 200d6e487b092f2cf47bc0c14dd7d2c4 + size: 64 + params: + params.yaml: + grace_441_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/441/StructureOptimization/frames.traj + hash: md5 + md5: cf938b60c752faa226e6a7fa13c403db + size: 156320 + - path: nodes/grace/441/StructureOptimization/node-meta.json + hash: md5 + md5: c2893675fed378000b65e9acebefe3d9 + size: 64 + - path: nodes/grace/441/StructureOptimization/plots.csv + hash: md5 + md5: 6596c4a75581b60bec101b11438553ab + size: 2354 + initialize_LoadDataFile_442: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_442 + deps: + - path: dataset/Ru_Ni_dft_442.xyz + hash: md5 + md5: a1605f010024a920fbaf17d47436194b + size: 4717 + params: + params.yaml: + initialize_LoadDataFile_442: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_442/node-meta.json + hash: md5 + md5: 81aff6385fa6daeaf54663e342efccdd + size: 64 + grace_442_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_442_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_442/node-meta.json + hash: md5 + md5: 81aff6385fa6daeaf54663e342efccdd + size: 64 + params: + params.yaml: + grace_442_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/442/StructureOptimization/frames.traj + hash: md5 + md5: a428d1f1f57d76bbd0a0f96ffccc8391 + size: 490203 + - path: nodes/grace/442/StructureOptimization/node-meta.json + hash: md5 + md5: 9424a8fc2b1fbdd5b0d38aa412d12063 + size: 64 + - path: nodes/grace/442/StructureOptimization/plots.csv + hash: md5 + md5: 98ebab9b691590a5e360485a5eaacb4b + size: 7922 + initialize_LoadDataFile_443: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_443 + deps: + - path: dataset/Ru_Ni_dft_443.xyz + hash: md5 + md5: f1e01e5a1c3f59549bcc3a2b5d98bbe5 + size: 4941 + params: + params.yaml: + initialize_LoadDataFile_443: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_443/node-meta.json + hash: md5 + md5: 4ef3e1fd0a03254f013afd24648092d6 + size: 64 + grace_443_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_443_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_443/node-meta.json + hash: md5 + md5: 4ef3e1fd0a03254f013afd24648092d6 + size: 64 + params: + params.yaml: + grace_443_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/443/StructureOptimization/frames.traj + hash: md5 + md5: 5fda1d2e73560bea6362e56d6adaf8ee + size: 175382 + - path: nodes/grace/443/StructureOptimization/node-meta.json + hash: md5 + md5: 4ff89ff4586cdae59c9fca4d1aa084b4 + size: 64 + - path: nodes/grace/443/StructureOptimization/plots.csv + hash: md5 + md5: 2abb1a37e12bc0713978bba9129d5b80 + size: 2566 + initialize_LoadDataFile_444: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_444 + deps: + - path: dataset/Ru_Ni_dft_444.xyz + hash: md5 + md5: d37d7c0f647bee5d5afdbc160cb2aebb + size: 4726 + params: + params.yaml: + initialize_LoadDataFile_444: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_444/node-meta.json + hash: md5 + md5: 3d9726859658d300fed3dee864a67875 + size: 64 + grace_444_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_444_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_444/node-meta.json + hash: md5 + md5: 3d9726859658d300fed3dee864a67875 + size: 64 + params: + params.yaml: + grace_444_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/444/StructureOptimization/frames.traj + hash: md5 + md5: 8156644d7439594ceebfabbd65c1304b + size: 300878 + - path: nodes/grace/444/StructureOptimization/node-meta.json + hash: md5 + md5: b50ba1a2a1cbb217fe0d80b9754a0ff2 + size: 64 + - path: nodes/grace/444/StructureOptimization/plots.csv + hash: md5 + md5: e8989a4908c925795aa57bb06be50044 + size: 4715 + initialize_LoadDataFile_445: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_445 + deps: + - path: dataset/Ru_Ni_dft_445.xyz + hash: md5 + md5: d1d0d519d89442888612853a27444695 + size: 4820 + params: + params.yaml: + initialize_LoadDataFile_445: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_445/node-meta.json + hash: md5 + md5: fab4fc578fbca85f5c0787e883b4f9ca + size: 64 + grace_445_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_445_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_445/node-meta.json + hash: md5 + md5: fab4fc578fbca85f5c0787e883b4f9ca + size: 64 + params: + params.yaml: + grace_445_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/445/StructureOptimization/frames.traj + hash: md5 + md5: 0eeea0cc7d4e12e6856a70016d202c12 + size: 132806 + - path: nodes/grace/445/StructureOptimization/node-meta.json + hash: md5 + md5: 1888167ea23b3e0543f5812c8755a792 + size: 64 + - path: nodes/grace/445/StructureOptimization/plots.csv + hash: md5 + md5: 3aaf23111294393e78e549dc5f8f8c49 + size: 1933 + initialize_LoadDataFile_446: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_446 + deps: + - path: dataset/Ru_Ni_dft_446.xyz + hash: md5 + md5: 5e984b07c04c7823981eb7489c88f377 + size: 4830 + params: + params.yaml: + initialize_LoadDataFile_446: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_446/node-meta.json + hash: md5 + md5: 0280c75904e3694a98500ae01083b3c8 + size: 64 + grace_446_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_446_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_446/node-meta.json + hash: md5 + md5: 0280c75904e3694a98500ae01083b3c8 + size: 64 + params: + params.yaml: + grace_446_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/446/StructureOptimization/frames.traj + hash: md5 + md5: 6f2259bf70f8f931d724dbf7e0d9f11b + size: 130429 + - path: nodes/grace/446/StructureOptimization/node-meta.json + hash: md5 + md5: 73a543bd0d89e7ab5966f311e7ae0709 + size: 64 + - path: nodes/grace/446/StructureOptimization/plots.csv + hash: md5 + md5: d07e598866b0c292c067460cb6859fb0 + size: 1889 + initialize_LoadDataFile_447: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_447 + deps: + - path: dataset/Ru_Ni_dft_447.xyz + hash: md5 + md5: 0e4ed76ab267def0c5aaf86b76f5fb31 + size: 4628 + params: + params.yaml: + initialize_LoadDataFile_447: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_447/node-meta.json + hash: md5 + md5: 1143a8c072a024103cd7a0152611157f + size: 64 + grace_447_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_447_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_447/node-meta.json + hash: md5 + md5: 1143a8c072a024103cd7a0152611157f + size: 64 + params: + params.yaml: + grace_447_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/447/StructureOptimization/frames.traj + hash: md5 + md5: a632f5c560d5337473bc5be4ec728fae + size: 523247 + - path: nodes/grace/447/StructureOptimization/node-meta.json + hash: md5 + md5: dd2a2b159c08e19ffd8ea4e4dbf2e916 + size: 64 + - path: nodes/grace/447/StructureOptimization/plots.csv + hash: md5 + md5: 25c03077568c04184ca254e52ead3435 + size: 8711 + initialize_LoadDataFile_448: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_448 + deps: + - path: dataset/Ru_Ni_dft_448.xyz + hash: md5 + md5: 5b8e78e0e2ad804b84ca95cf2bceef40 + size: 4508 + params: + params.yaml: + initialize_LoadDataFile_448: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_448/node-meta.json + hash: md5 + md5: 6946ad3f1850202be851d7507b01787b + size: 64 + grace_448_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_448_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_448/node-meta.json + hash: md5 + md5: 6946ad3f1850202be851d7507b01787b + size: 64 + params: + params.yaml: + grace_448_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/448/StructureOptimization/frames.traj + hash: md5 + md5: b99ed6c2e90bbde4d76dbf41c8f825e4 + size: 158431 + - path: nodes/grace/448/StructureOptimization/node-meta.json + hash: md5 + md5: 168a962f8c55bc4e0bf3ae7c17997350 + size: 64 + - path: nodes/grace/448/StructureOptimization/plots.csv + hash: md5 + md5: bccda82dda0e65de96c1035942e79163 + size: 2444 + initialize_LoadDataFile_449: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_449 + deps: + - path: dataset/Ru_Ni_dft_449.xyz + hash: md5 + md5: c445359738f4d239fd591449720d8581 + size: 4520 + params: + params.yaml: + initialize_LoadDataFile_449: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_449/node-meta.json + hash: md5 + md5: 32460f0cc166725f2cbb579853169959 + size: 64 + grace_449_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_449_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_449/node-meta.json + hash: md5 + md5: 32460f0cc166725f2cbb579853169959 + size: 64 + params: + params.yaml: + grace_449_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/449/StructureOptimization/frames.traj + hash: md5 + md5: a7758566f4105879346ffa15b0056d73 + size: 95139 + - path: nodes/grace/449/StructureOptimization/node-meta.json + hash: md5 + md5: bb980ef488206a6145f298548885bff9 + size: 64 + - path: nodes/grace/449/StructureOptimization/plots.csv + hash: md5 + md5: 4adc11361d87fd1d49e59151bea798af + size: 1617 + initialize_LoadDataFile_40: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_40 + deps: + - path: dataset/Ru_Ni_dft_44.xyz + hash: md5 + md5: ada8856732841d9b6df02b3ca9d4fcfd + size: 4740 + params: + params.yaml: + initialize_LoadDataFile_40: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_40/node-meta.json + hash: md5 + md5: 0c103a89ca946dfa511cc9239cd00bc6 + size: 64 + grace_44_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_44_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_40/node-meta.json + hash: md5 + md5: 0c103a89ca946dfa511cc9239cd00bc6 + size: 64 + params: + params.yaml: + grace_44_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/44/StructureOptimization/frames.traj + hash: md5 + md5: fe63ef9c8beb371085f971a34980f9c5 + size: 133927 + - path: nodes/grace/44/StructureOptimization/node-meta.json + hash: md5 + md5: 45cd3d8ae895674f9cb68247822bcaa0 + size: 64 + - path: nodes/grace/44/StructureOptimization/plots.csv + hash: md5 + md5: 80cec8f2bf8ce0282214f681486d05bc + size: 1966 + initialize_LoadDataFile_450: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_450 + deps: + - path: dataset/Ru_Ni_dft_450.xyz + hash: md5 + md5: f2bfd3f78103e089ef124c1ba684e553 + size: 4399 + params: + params.yaml: + initialize_LoadDataFile_450: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_450/node-meta.json + hash: md5 + md5: cb0b5c5f8f65457ca2064b59944dc3d1 + size: 64 + grace_450_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_450_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_450/node-meta.json + hash: md5 + md5: cb0b5c5f8f65457ca2064b59944dc3d1 + size: 64 + params: + params.yaml: + grace_450_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/450/StructureOptimization/frames.traj + hash: md5 + md5: 9494440824fa063598d5ff876673b5c7 + size: 124095 + - path: nodes/grace/450/StructureOptimization/node-meta.json + hash: md5 + md5: d2d9f9e9924898246927ec88239c9d55 + size: 64 + - path: nodes/grace/450/StructureOptimization/plots.csv + hash: md5 + md5: b6152a949dabaa16f56ffed251ecf782 + size: 1912 + initialize_LoadDataFile_451: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_451 + deps: + - path: dataset/Ru_Ni_dft_451.xyz + hash: md5 + md5: 40997f990c1264ce864dd10a4dcd72ca + size: 4723 + params: + params.yaml: + initialize_LoadDataFile_451: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_451/node-meta.json + hash: md5 + md5: e16aae731eb382c578738fd2c2a5fdae + size: 64 + grace_451_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_451_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_451/node-meta.json + hash: md5 + md5: e16aae731eb382c578738fd2c2a5fdae + size: 64 + params: + params.yaml: + grace_451_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/451/StructureOptimization/frames.traj + hash: md5 + md5: 81878315bf52918cdafc657e7bba1496 + size: 156696 + - path: nodes/grace/451/StructureOptimization/node-meta.json + hash: md5 + md5: a2372dac0182e6a801723eb2dac628d3 + size: 64 + - path: nodes/grace/451/StructureOptimization/plots.csv + hash: md5 + md5: aa94236e9e2e5518070af57fa26a5958 + size: 2341 + initialize_LoadDataFile_452: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_452 + deps: + - path: dataset/Ru_Ni_dft_452.xyz + hash: md5 + md5: 53bcf822d77fe26192951e47a4030bee + size: 4622 + params: + params.yaml: + initialize_LoadDataFile_452: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_452/node-meta.json + hash: md5 + md5: e1be7c21b18c38e00440d20048a7431e + size: 64 + grace_452_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_452_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_452/node-meta.json + hash: md5 + md5: e1be7c21b18c38e00440d20048a7431e + size: 64 + params: + params.yaml: + grace_452_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/452/StructureOptimization/frames.traj + hash: md5 + md5: 7ea58af61f597c5941e13987bac8d2d4 + size: 143813 + - path: nodes/grace/452/StructureOptimization/node-meta.json + hash: md5 + md5: 122aadb4365f8a7600e2d55e7a1ef524 + size: 64 + - path: nodes/grace/452/StructureOptimization/plots.csv + hash: md5 + md5: f0ed9e6d4d37fbd6873639f6127ea3fc + size: 2163 + initialize_LoadDataFile_453: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_453 + deps: + - path: dataset/Ru_Ni_dft_453.xyz + hash: md5 + md5: aa0a147b309cf7ee0aa3a9e5a0be4b1e + size: 4623 + params: + params.yaml: + initialize_LoadDataFile_453: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_453/node-meta.json + hash: md5 + md5: 8f3afe92d706bc93672f235bc616d7ca + size: 64 + grace_453_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_453_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_453/node-meta.json + hash: md5 + md5: 8f3afe92d706bc93672f235bc616d7ca + size: 64 + params: + params.yaml: + grace_453_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/453/StructureOptimization/frames.traj + hash: md5 + md5: cee0b885eddc9707a332f213db36c3f7 + size: 101978 + - path: nodes/grace/453/StructureOptimization/node-meta.json + hash: md5 + md5: 6444d4ec24f325a985fb7ec00cf50b51 + size: 64 + - path: nodes/grace/453/StructureOptimization/plots.csv + hash: md5 + md5: 8ae8d1828e4c0fffdec504b0c5124cdc + size: 1708 + initialize_LoadDataFile_454: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_454 + deps: + - path: dataset/Ru_Ni_dft_454.xyz + hash: md5 + md5: a123311ef4137467ff5cb763d5283a50 + size: 4823 + params: + params.yaml: + initialize_LoadDataFile_454: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_454/node-meta.json + hash: md5 + md5: 36943209272497eef570c32ef4c29ede + size: 64 + grace_454_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_454_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_454/node-meta.json + hash: md5 + md5: 36943209272497eef570c32ef4c29ede + size: 64 + params: + params.yaml: + grace_454_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/454/StructureOptimization/frames.traj + hash: md5 + md5: a351ec1f8786dfb57ca9447e8d232c24 + size: 130231 + - path: nodes/grace/454/StructureOptimization/node-meta.json + hash: md5 + md5: bd92d86f8cb2efe70849142c632646db + size: 64 + - path: nodes/grace/454/StructureOptimization/plots.csv + hash: md5 + md5: 91fb4ae672fcee76ef506328b2ed8e42 + size: 1876 + initialize_LoadDataFile_455: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_455 + deps: + - path: dataset/Ru_Ni_dft_455.xyz + hash: md5 + md5: 33133c0e0d6f6068474d9350ea4b3b8b + size: 4726 + params: + params.yaml: + initialize_LoadDataFile_455: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_455/node-meta.json + hash: md5 + md5: 2118531bd4c1650bfc04daca26061815 + size: 64 + grace_455_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_455_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_455/node-meta.json + hash: md5 + md5: 2118531bd4c1650bfc04daca26061815 + size: 64 + params: + params.yaml: + grace_455_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/455/StructureOptimization/frames.traj + hash: md5 + md5: 77e58dd95494d91223d2efce4bf33428 + size: 93638 + - path: nodes/grace/455/StructureOptimization/node-meta.json + hash: md5 + md5: 86c8074d2b511345d3159bf8a13fd923 + size: 64 + - path: nodes/grace/455/StructureOptimization/plots.csv + hash: md5 + md5: 19163b70180953a035561e2b0d7874ad + size: 1546 + initialize_LoadDataFile_456: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_456 + deps: + - path: dataset/Ru_Ni_dft_456.xyz + hash: md5 + md5: c251d94b854b47b45d23a419dc5e598b + size: 4605 + params: + params.yaml: + initialize_LoadDataFile_456: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_456/node-meta.json + hash: md5 + md5: afe237fc2ff558e340413ae4e3206c82 + size: 64 + grace_456_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_456_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_456/node-meta.json + hash: md5 + md5: afe237fc2ff558e340413ae4e3206c82 + size: 64 + params: + params.yaml: + grace_456_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/456/StructureOptimization/frames.traj + hash: md5 + md5: 55ec10605b4ed438fdd0c7b9a7b1d9a3 + size: 522499 + - path: nodes/grace/456/StructureOptimization/node-meta.json + hash: md5 + md5: b3fe4d47ff2d4c5feacd71af2c1046c1 + size: 64 + - path: nodes/grace/456/StructureOptimization/plots.csv + hash: md5 + md5: 8f16df7f22d8f26ebb060355568acaaa + size: 8674 + initialize_LoadDataFile_457: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_457 + deps: + - path: dataset/Ru_Ni_dft_457.xyz + hash: md5 + md5: 6cbd91ddc7db3151b6d7c2255bbd839a + size: 4715 + params: + params.yaml: + initialize_LoadDataFile_457: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_457/node-meta.json + hash: md5 + md5: ae3f36b26dbca23670698c094cdb0f62 + size: 64 + grace_457_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_457_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_457/node-meta.json + hash: md5 + md5: ae3f36b26dbca23670698c094cdb0f62 + size: 64 + params: + params.yaml: + grace_457_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/457/StructureOptimization/frames.traj + hash: md5 + md5: 7dd790787350fd419b84b8fda5ec46a0 + size: 171656 + - path: nodes/grace/457/StructureOptimization/node-meta.json + hash: md5 + md5: bd580f472fc17e0c812a16b1b290078c + size: 64 + - path: nodes/grace/457/StructureOptimization/plots.csv + hash: md5 + md5: 5a057d62bb8e72dec8f4b0f9015b6661 + size: 2598 + initialize_LoadDataFile_458: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_458 + deps: + - path: dataset/Ru_Ni_dft_458.xyz + hash: md5 + md5: bef72b437ef29b8b8128b9dfb56d3ed8 + size: 4715 + params: + params.yaml: + initialize_LoadDataFile_458: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_458/node-meta.json + hash: md5 + md5: 5323c25fbcd020e77449de5f3473b88b + size: 64 + grace_458_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_458_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_458/node-meta.json + hash: md5 + md5: 5323c25fbcd020e77449de5f3473b88b + size: 64 + params: + params.yaml: + grace_458_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/458/StructureOptimization/frames.traj + hash: md5 + md5: 56fbc92fafa3b668c92eb8558276bc6e + size: 135747 + - path: nodes/grace/458/StructureOptimization/node-meta.json + hash: md5 + md5: afb5f5f7a8efe76afc97f674abfec8be + size: 64 + - path: nodes/grace/458/StructureOptimization/plots.csv + hash: md5 + md5: 8b5b1bd70ab8e4d627b39090c1a7b014 + size: 2007 + initialize_LoadDataFile_459: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_459 + deps: + - path: dataset/Ru_Ni_dft_459.xyz + hash: md5 + md5: cc4be326162835a8fac41c4dad6abd79 + size: 4521 + params: + params.yaml: + initialize_LoadDataFile_459: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_459/node-meta.json + hash: md5 + md5: 6c0689b6eb4b0c7b740c2996aa45bc76 + size: 64 + grace_459_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_459_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_459/node-meta.json + hash: md5 + md5: 6c0689b6eb4b0c7b740c2996aa45bc76 + size: 64 + params: + params.yaml: + grace_459_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/459/StructureOptimization/frames.traj + hash: md5 + md5: 74282f51dfd15a7b30b53b8ff59af59e + size: 513510 + - path: nodes/grace/459/StructureOptimization/node-meta.json + hash: md5 + md5: 71295b3922ca940c7299871be99b6748 + size: 64 + - path: nodes/grace/459/StructureOptimization/plots.csv + hash: md5 + md5: 3393675a224a0a0e0e228c052789414c + size: 8587 + initialize_LoadDataFile_33: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_33 + deps: + - path: dataset/Ru_Ni_dft_45.xyz + hash: md5 + md5: a29c32f1d81d292a5c0b4edc8cdd93f3 + size: 4629 + params: + params.yaml: + initialize_LoadDataFile_33: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_33/node-meta.json + hash: md5 + md5: 64d98616c1f94e954be8073c71f7162d + size: 64 + grace_45_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_45_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_33/node-meta.json + hash: md5 + md5: 64d98616c1f94e954be8073c71f7162d + size: 64 + params: + params.yaml: + grace_45_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/45/StructureOptimization/frames.traj + hash: md5 + md5: 85dcc7bf97d5bb9d45c4c1b61177ca54 + size: 104851 + - path: nodes/grace/45/StructureOptimization/node-meta.json + hash: md5 + md5: 1aa5270eb42aa77e6b8b13903888e0cb + size: 64 + - path: nodes/grace/45/StructureOptimization/plots.csv + hash: md5 + md5: 36db38b948638239a0b519b5b85d72d1 + size: 1768 + initialize_LoadDataFile_460: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_460 + deps: + - path: dataset/Ru_Ni_dft_460.xyz + hash: md5 + md5: 26687506a7f4371f2b9a322481a0b1d4 + size: 4725 + params: + params.yaml: + initialize_LoadDataFile_460: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_460/node-meta.json + hash: md5 + md5: 26110a9c7821ef37b61005fc6d71b007 + size: 64 + grace_460_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_460_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_460/node-meta.json + hash: md5 + md5: 26110a9c7821ef37b61005fc6d71b007 + size: 64 + params: + params.yaml: + grace_460_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/460/StructureOptimization/frames.traj + hash: md5 + md5: 2bf2c2cc4a1664887c7738a51605193d + size: 213336 + - path: nodes/grace/460/StructureOptimization/node-meta.json + hash: md5 + md5: 6e07977bd05920457b23236191de68cb + size: 64 + - path: nodes/grace/460/StructureOptimization/plots.csv + hash: md5 + md5: 2798be89836cd19e3a728b8155ddfb97 + size: 3279 + initialize_LoadDataFile_461: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_461 + deps: + - path: dataset/Ru_Ni_dft_461.xyz + hash: md5 + md5: 6321cb2b8f86efa220324e70fe883564 + size: 4820 + params: + params.yaml: + initialize_LoadDataFile_461: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_461/node-meta.json + hash: md5 + md5: 0c8f40faae747c561670fd685052d969 + size: 64 + grace_461_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_461_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_461/node-meta.json + hash: md5 + md5: 0c8f40faae747c561670fd685052d969 + size: 64 + params: + params.yaml: + grace_461_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/461/StructureOptimization/frames.traj + hash: md5 + md5: 5ffde662a5ac2b06709458e42f1cb240 + size: 132798 + - path: nodes/grace/461/StructureOptimization/node-meta.json + hash: md5 + md5: 259a135b4543942e607fea552aa4b3de + size: 64 + - path: nodes/grace/461/StructureOptimization/plots.csv + hash: md5 + md5: e4418b1945a977e7009475f74c70093c + size: 1936 + initialize_LoadDataFile_462: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_462 + deps: + - path: dataset/Ru_Ni_dft_462.xyz + hash: md5 + md5: 90ebde27454c787d26113912f92f1a05 + size: 4822 + params: + params.yaml: + initialize_LoadDataFile_462: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_462/node-meta.json + hash: md5 + md5: be8d8c74454310386051fe3a9774ccf0 + size: 64 + grace_462_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_462_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_462/node-meta.json + hash: md5 + md5: be8d8c74454310386051fe3a9774ccf0 + size: 64 + params: + params.yaml: + grace_462_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/462/StructureOptimization/frames.traj + hash: md5 + md5: c80b563f8ec2e85bc855dd320019810e + size: 132792 + - path: nodes/grace/462/StructureOptimization/node-meta.json + hash: md5 + md5: 0647d7a60e1472f298227c2ae0310f01 + size: 64 + - path: nodes/grace/462/StructureOptimization/plots.csv + hash: md5 + md5: a84a34d5cb0d37fc21a1ef50fc209de1 + size: 1925 + initialize_LoadDataFile_463: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_463 + deps: + - path: dataset/Ru_Ni_dft_463.xyz + hash: md5 + md5: 1bcdbcea5456705c59db3ba17839ee33 + size: 4607 + params: + params.yaml: + initialize_LoadDataFile_463: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_463/node-meta.json + hash: md5 + md5: b7e0ce4d72e81608bb2bfd075eb56d3c + size: 64 + grace_463_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_463_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_463/node-meta.json + hash: md5 + md5: b7e0ce4d72e81608bb2bfd075eb56d3c + size: 64 + params: + params.yaml: + grace_463_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/463/StructureOptimization/frames.traj + hash: md5 + md5: 6f00026cc4538015a1cc92dd84d4bcfb + size: 171254 + - path: nodes/grace/463/StructureOptimization/node-meta.json + hash: md5 + md5: b14d4c9a308fb16e167eca845bd26f9b + size: 64 + - path: nodes/grace/463/StructureOptimization/plots.csv + hash: md5 + md5: a8b5013a7494348596b376548633a229 + size: 2635 + initialize_LoadDataFile_464: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_464 + deps: + - path: dataset/Ru_Ni_dft_464.xyz + hash: md5 + md5: 4b9f9bd3fc33760f1f82a410853d0cd2 + size: 4502 + params: + params.yaml: + initialize_LoadDataFile_464: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_464/node-meta.json + hash: md5 + md5: 6225e39cc03d74848a53c298ff17f17f + size: 64 + grace_464_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_464_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_464/node-meta.json + hash: md5 + md5: 6225e39cc03d74848a53c298ff17f17f + size: 64 + params: + params.yaml: + grace_464_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/464/StructureOptimization/frames.traj + hash: md5 + md5: 181497191001a82e8bfb385cff86f135 + size: 94862 + - path: nodes/grace/464/StructureOptimization/node-meta.json + hash: md5 + md5: 98b85802772c111ac0d78cceb474ce70 + size: 64 + - path: nodes/grace/464/StructureOptimization/plots.csv + hash: md5 + md5: 800f0cbff09953cf1994723bebaf1b65 + size: 1618 + initialize_LoadDataFile_465: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_465 + deps: + - path: dataset/Ru_Ni_dft_465.xyz + hash: md5 + md5: 3d704f23b68a0746e5a310b67846a798 + size: 858 + params: + params.yaml: + initialize_LoadDataFile_465: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_465/node-meta.json + hash: md5 + md5: bada800ca40ef466e902da75ae1845e6 + size: 64 + grace_465_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_465_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_465/node-meta.json + hash: md5 + md5: bada800ca40ef466e902da75ae1845e6 + size: 64 + params: + params.yaml: + grace_465_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/465/StructureOptimization/frames.traj + hash: md5 + md5: 7acd8b2440aee2a76c50a150af0f1bc7 + size: 15472 + - path: nodes/grace/465/StructureOptimization/node-meta.json + hash: md5 + md5: af6c143b8731458765dc8fdec042bf78 + size: 64 + - path: nodes/grace/465/StructureOptimization/plots.csv + hash: md5 + md5: 7028752f286df3e26579ab17489546e8 + size: 782 + initialize_LoadDataFile_466: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_466 + deps: + - path: dataset/Ru_Ni_dft_466.xyz + hash: md5 + md5: e599a29e66144f826e4f2451726edd7c + size: 587 + params: + params.yaml: + initialize_LoadDataFile_466: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_466/node-meta.json + hash: md5 + md5: 2b74746b3ac790019aa4c3e842f006ec + size: 64 + grace_466_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_466_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_466/node-meta.json + hash: md5 + md5: 2b74746b3ac790019aa4c3e842f006ec + size: 64 + params: + params.yaml: + grace_466_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/466/StructureOptimization/frames.traj + hash: md5 + md5: d3ebf817e421bbff98d70ce6a8040d2d + size: 4302 + - path: nodes/grace/466/StructureOptimization/node-meta.json + hash: md5 + md5: 363da87740dfd4301ec3d06e919c1bc3 + size: 64 + - path: nodes/grace/466/StructureOptimization/plots.csv + hash: md5 + md5: cdd0a14916fe80c303b47953d87aaaf2 + size: 264 + initialize_LoadDataFile_467: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_467 + deps: + - path: dataset/Ru_Ni_dft_467.xyz + hash: md5 + md5: c1b5773893c1a3145977628504c3f66d + size: 918 + params: + params.yaml: + initialize_LoadDataFile_467: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_467/node-meta.json + hash: md5 + md5: 4d99b25db1d908bdb9d13a25c28a7cdb + size: 64 + grace_467_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_467_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_467/node-meta.json + hash: md5 + md5: 4d99b25db1d908bdb9d13a25c28a7cdb + size: 64 + params: + params.yaml: + grace_467_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/467/StructureOptimization/frames.traj + hash: md5 + md5: fc1f4e1ec340d5456473cbb1d048a6f1 + size: 8088 + - path: nodes/grace/467/StructureOptimization/node-meta.json + hash: md5 + md5: a93805f78e5a177d474a124643864f65 + size: 64 + - path: nodes/grace/467/StructureOptimization/plots.csv + hash: md5 + md5: db0b81747a4e34075de9f26279a3ea88 + size: 397 + initialize_LoadDataFile_468: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_468 + deps: + - path: dataset/Ru_Ni_dft_468.xyz + hash: md5 + md5: 7f0f7931425edf2e63c97a520c682977 + size: 1123 + params: + params.yaml: + initialize_LoadDataFile_468: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_468/node-meta.json + hash: md5 + md5: 6a445e8312eb9f94de49604be6a3b95d + size: 64 + grace_468_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_468_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_468/node-meta.json + hash: md5 + md5: 6a445e8312eb9f94de49604be6a3b95d + size: 64 + params: + params.yaml: + grace_468_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/468/StructureOptimization/frames.traj + hash: md5 + md5: 734eb29d0a834025613397712795f051 + size: 35837 + - path: nodes/grace/468/StructureOptimization/node-meta.json + hash: md5 + md5: 69c74e77e4be78b70033b8ea07de9f8b + size: 64 + - path: nodes/grace/468/StructureOptimization/plots.csv + hash: md5 + md5: a08c6b5bc4fbcf81a4c09977c9728a1f + size: 1629 + initialize_LoadDataFile_469: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_469 + deps: + - path: dataset/Ru_Ni_dft_469.xyz + hash: md5 + md5: 1e92b1411a56cd48f15995a9f88efc70 + size: 584 + params: + params.yaml: + initialize_LoadDataFile_469: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_469/node-meta.json + hash: md5 + md5: 9fa80299875ac92991cf88a6134cb387 + size: 64 + grace_469_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_469_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_469/node-meta.json + hash: md5 + md5: 9fa80299875ac92991cf88a6134cb387 + size: 64 + params: + params.yaml: + grace_469_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/469/StructureOptimization/frames.traj + hash: md5 + md5: 8d142c4354f0327a6c37e22f10cf45c4 + size: 16648 + - path: nodes/grace/469/StructureOptimization/node-meta.json + hash: md5 + md5: b42795cadeba1107679d4800f835c63e + size: 64 + - path: nodes/grace/469/StructureOptimization/plots.csv + hash: md5 + md5: 4ca820b4aa18af7812eba1f1f796f246 + size: 1119 + initialize_LoadDataFile_60: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_60 + deps: + - path: dataset/Ru_Ni_dft_46.xyz + hash: md5 + md5: 7cea2fab2d8e77b656fe9817f0e931ef + size: 4847 + params: + params.yaml: + initialize_LoadDataFile_60: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_60/node-meta.json + hash: md5 + md5: 5165f3cfaf9dc348dad4b6b69d3b2775 + size: 64 + grace_46_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_46_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_60/node-meta.json + hash: md5 + md5: 5165f3cfaf9dc348dad4b6b69d3b2775 + size: 64 + params: + params.yaml: + grace_46_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/46/StructureOptimization/frames.traj + hash: md5 + md5: f4661be65eab756af2c35cb277aac9f0 + size: 365664 + - path: nodes/grace/46/StructureOptimization/node-meta.json + hash: md5 + md5: 70460ab324a2cb4864930c721ac0d094 + size: 64 + - path: nodes/grace/46/StructureOptimization/plots.csv + hash: md5 + md5: e58cca271bda25feba1366f185c94cd2 + size: 5687 + initialize_LoadDataFile_470: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_470 + deps: + - path: dataset/Ru_Ni_dft_470.xyz + hash: md5 + md5: 5fdba46a57fde20a6a3e313bc11586d4 + size: 697 + params: + params.yaml: + initialize_LoadDataFile_470: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_470/node-meta.json + hash: md5 + md5: 18f86bdc450569f8bda016df9cba2eab + size: 64 + grace_470_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_470_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_470/node-meta.json + hash: md5 + md5: 18f86bdc450569f8bda016df9cba2eab + size: 64 + params: + params.yaml: + grace_470_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/470/StructureOptimization/frames.traj + hash: md5 + md5: 784b2d10909e1d795dbcce2813dc939a + size: 4162 + - path: nodes/grace/470/StructureOptimization/node-meta.json + hash: md5 + md5: 5e109fa834c7c2a12dc12b4bc65c70c9 + size: 64 + - path: nodes/grace/470/StructureOptimization/plots.csv + hash: md5 + md5: ebd794a582c69b621c1d57d3c8000461 + size: 227 + initialize_LoadDataFile_472: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_472 + deps: + - path: dataset/Ru_Ni_dft_471.xyz + hash: md5 + md5: 785ed2c5112be047c4c303fc3f9cd71c + size: 598 + params: + params.yaml: + initialize_LoadDataFile_472: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_472/node-meta.json + hash: md5 + md5: b99c90e576aee90b60ca9e5fa5e8c03b + size: 64 + grace_471_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_471_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_472/node-meta.json + hash: md5 + md5: b99c90e576aee90b60ca9e5fa5e8c03b + size: 64 + params: + params.yaml: + grace_471_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/471/StructureOptimization/frames.traj + hash: md5 + md5: 12e9abdf980043071731aa7161adb434 + size: 3098 + - path: nodes/grace/471/StructureOptimization/node-meta.json + hash: md5 + md5: dfbe6ca5e564c25f51a4a865a738d746 + size: 64 + - path: nodes/grace/471/StructureOptimization/plots.csv + hash: md5 + md5: a5e05cce48e6dd6710d0b39a1a8781cc + size: 183 + initialize_LoadDataFile_471: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_471 + deps: + - path: dataset/Ru_Ni_dft_472.xyz + hash: md5 + md5: 8990fa4b5cc81dc4766c5e96df29c115 + size: 911 + params: + params.yaml: + initialize_LoadDataFile_471: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_471/node-meta.json + hash: md5 + md5: 16b1a17e9402e4cbab1b4a440a2678c0 + size: 64 + grace_472_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_472_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_471/node-meta.json + hash: md5 + md5: 16b1a17e9402e4cbab1b4a440a2678c0 + size: 64 + params: + params.yaml: + grace_472_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/472/StructureOptimization/frames.traj + hash: md5 + md5: 5a76c406f201ed85ad7c94e2e6dca96c + size: 3215 + - path: nodes/grace/472/StructureOptimization/node-meta.json + hash: md5 + md5: 23ae47cc473a242724574330091a595f + size: 64 + - path: nodes/grace/472/StructureOptimization/plots.csv + hash: md5 + md5: 4d6f2f49a10d6c22cd06bb1c2fe8da86 + size: 145 + initialize_LoadDataFile_474: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_474 + deps: + - path: dataset/Ru_Ni_dft_473.xyz + hash: md5 + md5: 22f601ccddce8485901219b95b40baa4 + size: 618 + params: + params.yaml: + initialize_LoadDataFile_474: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_474/node-meta.json + hash: md5 + md5: 3b24d2da9a87ffc189bcbf4ff9206c16 + size: 64 + grace_473_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_473_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_474/node-meta.json + hash: md5 + md5: 3b24d2da9a87ffc189bcbf4ff9206c16 + size: 64 + params: + params.yaml: + grace_473_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/473/StructureOptimization/frames.traj + hash: md5 + md5: 7a3976a8d25bad80e40f403f755eae74 + size: 1008 + - path: nodes/grace/473/StructureOptimization/node-meta.json + hash: md5 + md5: dc16679c30cfef1d7f15b57210d83ea3 + size: 64 + - path: nodes/grace/473/StructureOptimization/plots.csv + hash: md5 + md5: 4d2f575f0b1fbeecaf7ae63f19646603 + size: 60 + initialize_LoadDataFile_473: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_473 + deps: + - path: dataset/Ru_Ni_dft_474.xyz + hash: md5 + md5: 4f0c20f35469a747645653daccd86bb6 + size: 6804 + params: + params.yaml: + initialize_LoadDataFile_473: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_473/node-meta.json + hash: md5 + md5: 21a294289387be503c20055e7d9668fd + size: 64 + grace_474_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_474_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_473/node-meta.json + hash: md5 + md5: 21a294289387be503c20055e7d9668fd + size: 64 + params: + params.yaml: + grace_474_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/474/StructureOptimization/frames.traj + hash: md5 + md5: 94cd74771afdeccebd86db2fbf35822f + size: 166432 + - path: nodes/grace/474/StructureOptimization/node-meta.json + hash: md5 + md5: 716809917af832eceade2a3caa790b06 + size: 64 + - path: nodes/grace/474/StructureOptimization/plots.csv + hash: md5 + md5: e035acdd331d44ff1def56e6d2d7483f + size: 1812 + initialize_LoadDataFile_475: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_475 + deps: + - path: dataset/Ru_Ni_dft_475.xyz + hash: md5 + md5: 2d504abe616f9542571f327e6aa23989 + size: 6810 + params: + params.yaml: + initialize_LoadDataFile_475: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_475/node-meta.json + hash: md5 + md5: 762403b6d2bbb7b0e3dfec23bf0d2b12 + size: 64 + grace_475_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_475_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_475/node-meta.json + hash: md5 + md5: 762403b6d2bbb7b0e3dfec23bf0d2b12 + size: 64 + params: + params.yaml: + grace_475_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/475/StructureOptimization/frames.traj + hash: md5 + md5: 495b8db6f645da3e6ea96a1358dc2269 + size: 149003 + - path: nodes/grace/475/StructureOptimization/node-meta.json + hash: md5 + md5: 20d6886352c320f86791d020554458dd + size: 64 + - path: nodes/grace/475/StructureOptimization/plots.csv + hash: md5 + md5: 3a87cd5f29fb9ed7e9fe17222e792636 + size: 1768 + initialize_LoadDataFile_476: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_476 + deps: + - path: dataset/Ru_Ni_dft_476.xyz + hash: md5 + md5: f9dc2ca1a38489c74ce5374e8bde17a5 + size: 4183 + params: + params.yaml: + initialize_LoadDataFile_476: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_476/node-meta.json + hash: md5 + md5: 2295ba7f072ef8d14b0a0547602584d8 + size: 64 + grace_476_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_476_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_476/node-meta.json + hash: md5 + md5: 2295ba7f072ef8d14b0a0547602584d8 + size: 64 + params: + params.yaml: + grace_476_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/476/StructureOptimization/frames.traj + hash: md5 + md5: 32590d511d6840720c8f764afcf24edb + size: 55381 + - path: nodes/grace/476/StructureOptimization/node-meta.json + hash: md5 + md5: 49f8db2d997b739cabd35e1e4ef94aeb + size: 64 + - path: nodes/grace/476/StructureOptimization/plots.csv + hash: md5 + md5: 9ad448f04562cba52cfef80181e0525c + size: 985 + initialize_LoadDataFile_477: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_477 + deps: + - path: dataset/Ru_Ni_dft_477.xyz + hash: md5 + md5: fd5d28647069cb5d7f93c045860d5a43 + size: 5432 + params: + params.yaml: + initialize_LoadDataFile_477: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_477/node-meta.json + hash: md5 + md5: d2c2ef4db523c50172cf7e3b2f58f65a + size: 64 + grace_477_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_477_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_477/node-meta.json + hash: md5 + md5: d2c2ef4db523c50172cf7e3b2f58f65a + size: 64 + params: + params.yaml: + grace_477_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/477/StructureOptimization/frames.traj + hash: md5 + md5: 22fc53ec64d918324ebfcbf386f8fd79 + size: 106688 + - path: nodes/grace/477/StructureOptimization/node-meta.json + hash: md5 + md5: abc70bdf205bafdc9244d0c9e3a4d2c2 + size: 64 + - path: nodes/grace/477/StructureOptimization/plots.csv + hash: md5 + md5: a3be1eecc3903f2d8a2309a902145fb6 + size: 1526 + initialize_LoadDataFile_478: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_478 + deps: + - path: dataset/Ru_Ni_dft_478.xyz + hash: md5 + md5: 7761cfe17974475240df377d971bbcdc + size: 5543 + params: + params.yaml: + initialize_LoadDataFile_478: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_478/node-meta.json + hash: md5 + md5: c2fc1a29b552b6e9331cf713bffe86e1 + size: 64 + grace_478_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_478_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_478/node-meta.json + hash: md5 + md5: c2fc1a29b552b6e9331cf713bffe86e1 + size: 64 + params: + params.yaml: + grace_478_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/478/StructureOptimization/frames.traj + hash: md5 + md5: 5dcf33ddad5ce5b57ee4a59b59e8c44f + size: 95067 + - path: nodes/grace/478/StructureOptimization/node-meta.json + hash: md5 + md5: 7a45e6b78667e458f03e2e4857fa33cf + size: 64 + - path: nodes/grace/478/StructureOptimization/plots.csv + hash: md5 + md5: b23e8f0494b0e14d1858ea239f0afcae + size: 1371 + initialize_LoadDataFile_479: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_479 + deps: + - path: dataset/Ru_Ni_dft_479.xyz + hash: md5 + md5: e19584aae1ff4105722daa445a569120 + size: 4284 + params: + params.yaml: + initialize_LoadDataFile_479: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_479/node-meta.json + hash: md5 + md5: 37d5d13393a371456f3809d25963a2a5 + size: 64 + grace_479_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_479_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_479/node-meta.json + hash: md5 + md5: 37d5d13393a371456f3809d25963a2a5 + size: 64 + params: + params.yaml: + grace_479_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/479/StructureOptimization/frames.traj + hash: md5 + md5: db66f2b0f1c6bcfc07b2abe5ef477963 + size: 123710 + - path: nodes/grace/479/StructureOptimization/node-meta.json + hash: md5 + md5: 960f94f88072fd2d94146a665fb6478c + size: 64 + - path: nodes/grace/479/StructureOptimization/plots.csv + hash: md5 + md5: 6f7ad7a6036bc190c8e0b4c8b7906a0e + size: 1955 + initialize_LoadDataFile_87: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_87 + deps: + - path: dataset/Ru_Ni_dft_47.xyz + hash: md5 + md5: 0841185b5354b864da46a54ff7d7406b + size: 4632 + params: + params.yaml: + initialize_LoadDataFile_87: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_87/node-meta.json + hash: md5 + md5: d8eb61ed8b13115b3764f85f26ad0311 + size: 64 + grace_47_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_47_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_87/node-meta.json + hash: md5 + md5: d8eb61ed8b13115b3764f85f26ad0311 + size: 64 + params: + params.yaml: + grace_47_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/47/StructureOptimization/frames.traj + hash: md5 + md5: 69f86a8fa70199c5d2f8e565c2e26cce + size: 169892 + - path: nodes/grace/47/StructureOptimization/node-meta.json + hash: md5 + md5: 124b6f8c1307623baf7781a9b56d25e1 + size: 64 + - path: nodes/grace/47/StructureOptimization/plots.csv + hash: md5 + md5: 9f8c643dffd4ac38ee30e35b1ec09993 + size: 2629 + initialize_LoadDataFile_480: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_480 + deps: + - path: dataset/Ru_Ni_dft_480.xyz + hash: md5 + md5: 64c121da16eb17b5537d831e83a7386c + size: 5474 + params: + params.yaml: + initialize_LoadDataFile_480: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_480/node-meta.json + hash: md5 + md5: 5f63456b2cfd79c51f06e87b950ae9ff + size: 64 + grace_480_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_480_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_480/node-meta.json + hash: md5 + md5: 5f63456b2cfd79c51f06e87b950ae9ff + size: 64 + params: + params.yaml: + grace_480_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/480/StructureOptimization/frames.traj + hash: md5 + md5: 208bfe40515bd330072d81e6256ec8c8 + size: 144480 + - path: nodes/grace/480/StructureOptimization/node-meta.json + hash: md5 + md5: 62150c570afdd7662ecdd081f7f54414 + size: 64 + - path: nodes/grace/480/StructureOptimization/plots.csv + hash: md5 + md5: 00556443f2ea4699f9116fd52d63dca4 + size: 1865 + initialize_LoadDataFile_481: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_481 + deps: + - path: dataset/Ru_Ni_dft_481.xyz + hash: md5 + md5: b52b82515ca0129d94e0268e78ac2f7e + size: 5432 + params: + params.yaml: + initialize_LoadDataFile_481: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_481/node-meta.json + hash: md5 + md5: e79710317e6275769ce007c4ff85b99f + size: 64 + grace_481_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_481_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_481/node-meta.json + hash: md5 + md5: e79710317e6275769ce007c4ff85b99f + size: 64 + params: + params.yaml: + grace_481_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/481/StructureOptimization/frames.traj + hash: md5 + md5: 5cc14eae19e85dd39c25e872ddbbcde2 + size: 56782 + - path: nodes/grace/481/StructureOptimization/node-meta.json + hash: md5 + md5: bcbbde57455c3590bfd44e6a64740390 + size: 64 + - path: nodes/grace/481/StructureOptimization/plots.csv + hash: md5 + md5: a3b8af69b2b48baff2384d75389b56d3 + size: 817 + initialize_LoadDataFile_482: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_482 + deps: + - path: dataset/Ru_Ni_dft_482.xyz + hash: md5 + md5: cd1419e0f47ff913e6ee7cc0d478a4e3 + size: 5427 + params: + params.yaml: + initialize_LoadDataFile_482: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_482/node-meta.json + hash: md5 + md5: e6b4e252ae5f4e466235ba8f059d190d + size: 64 + grace_482_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_482_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_482/node-meta.json + hash: md5 + md5: e6b4e252ae5f4e466235ba8f059d190d + size: 64 + params: + params.yaml: + grace_482_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/482/StructureOptimization/frames.traj + hash: md5 + md5: 609393601132b054828e79487f53ada1 + size: 167675 + - path: nodes/grace/482/StructureOptimization/node-meta.json + hash: md5 + md5: aaa6967fb8dbc376cf290e3611e2a5a5 + size: 64 + - path: nodes/grace/482/StructureOptimization/plots.csv + hash: md5 + md5: 56b64ab26cc3734bc4a06041030b8491 + size: 2215 + initialize_LoadDataFile_483: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_483 + deps: + - path: dataset/Ru_Ni_dft_483.xyz + hash: md5 + md5: bff00001d2e098e52675d279a9ad677a + size: 5053 + params: + params.yaml: + initialize_LoadDataFile_483: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_483/node-meta.json + hash: md5 + md5: b3d15e93182dc8e3acd4091d7a409ba8 + size: 64 + grace_483_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_483_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_483/node-meta.json + hash: md5 + md5: b3d15e93182dc8e3acd4091d7a409ba8 + size: 64 + params: + params.yaml: + grace_483_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/483/StructureOptimization/frames.traj + hash: md5 + md5: ab23c51080378bf5c32edd0448aa8249 + size: 155194 + - path: nodes/grace/483/StructureOptimization/node-meta.json + hash: md5 + md5: 07f88d860c3b14c244e55ab3b487d4b9 + size: 64 + - path: nodes/grace/483/StructureOptimization/plots.csv + hash: md5 + md5: 88b3d6e22072fb874f535c867a7bfe0c + size: 2148 + initialize_LoadDataFile_484: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_484 + deps: + - path: dataset/Ru_Ni_dft_484.xyz + hash: md5 + md5: ab8fb4fd9efe7b66f6eb43626fe2997e + size: 4199 + params: + params.yaml: + initialize_LoadDataFile_484: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_484/node-meta.json + hash: md5 + md5: 9648397d87e3ddc75c18dc7dec52b24c + size: 64 + grace_484_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_484_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_484/node-meta.json + hash: md5 + md5: 9648397d87e3ddc75c18dc7dec52b24c + size: 64 + params: + params.yaml: + grace_484_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/484/StructureOptimization/frames.traj + hash: md5 + md5: 9c051f5672516ee4c7d4e589ccdab56e + size: 118731 + - path: nodes/grace/484/StructureOptimization/node-meta.json + hash: md5 + md5: 3d9951f492919e78d79b42bc3d05c523 + size: 64 + - path: nodes/grace/484/StructureOptimization/plots.csv + hash: md5 + md5: 96a71faff8bf6d33563095119b7f96a1 + size: 1879 + initialize_LoadDataFile_485: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_485 + deps: + - path: dataset/Ru_Ni_dft_485.xyz + hash: md5 + md5: 388b2508659921767fcd408960eb8bf8 + size: 6315 + params: + params.yaml: + initialize_LoadDataFile_485: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_485/node-meta.json + hash: md5 + md5: 7d32006fa246014d630884eefd632bad + size: 64 + grace_485_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_485_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_485/node-meta.json + hash: md5 + md5: 7d32006fa246014d630884eefd632bad + size: 64 + params: + params.yaml: + grace_485_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/485/StructureOptimization/frames.traj + hash: md5 + md5: 27fdc15ca8802695ebdc03c3f2c317ea + size: 201438 + - path: nodes/grace/485/StructureOptimization/node-meta.json + hash: md5 + md5: cb4ae8f3d998af6bc93eb23253785f6a + size: 64 + - path: nodes/grace/485/StructureOptimization/plots.csv + hash: md5 + md5: 05715d5811016b6adf121545fd867ba5 + size: 2365 + initialize_LoadDataFile_486: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_486 + deps: + - path: dataset/Ru_Ni_dft_486.xyz + hash: md5 + md5: 1cbe931df67029ec44cbdb7372937350 + size: 6312 + params: + params.yaml: + initialize_LoadDataFile_486: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_486/node-meta.json + hash: md5 + md5: 4845fb0507d06ac8457037251bf53093 + size: 64 + grace_486_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_486_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_486/node-meta.json + hash: md5 + md5: 4845fb0507d06ac8457037251bf53093 + size: 64 + params: + params.yaml: + grace_486_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/486/StructureOptimization/frames.traj + hash: md5 + md5: 1cb0ca64f42d0bd023c5167b2faa3425 + size: 130740 + - path: nodes/grace/486/StructureOptimization/node-meta.json + hash: md5 + md5: 66b442258fb98c45982414bf0b08671a + size: 64 + - path: nodes/grace/486/StructureOptimization/plots.csv + hash: md5 + md5: 75c857e7643ca31f95745b1f2c79a8f2 + size: 1661 + initialize_LoadDataFile_487: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_487 + deps: + - path: dataset/Ru_Ni_dft_487.xyz + hash: md5 + md5: 59fa396103a52cbd3a00044f85164483 + size: 7991 + params: + params.yaml: + initialize_LoadDataFile_487: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_487/node-meta.json + hash: md5 + md5: 8d270574a255a6db100e4b68336da3ca + size: 64 + grace_487_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_487_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_487/node-meta.json + hash: md5 + md5: 8d270574a255a6db100e4b68336da3ca + size: 64 + params: + params.yaml: + grace_487_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/487/StructureOptimization/frames.traj + hash: md5 + md5: 94a2b529263aafd2897f59eb02e95a8f + size: 244430 + - path: nodes/grace/487/StructureOptimization/node-meta.json + hash: md5 + md5: 9e12da4ee6e092462b37a4f57eff9667 + size: 64 + - path: nodes/grace/487/StructureOptimization/plots.csv + hash: md5 + md5: b4e4f2706a920694917bc3ab4168ea10 + size: 2327 + initialize_LoadDataFile_488: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_488 + deps: + - path: dataset/Ru_Ni_dft_488.xyz + hash: md5 + md5: c774e3246fd684902a512cfef93c480e + size: 10582 + params: + params.yaml: + initialize_LoadDataFile_488: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_488/node-meta.json + hash: md5 + md5: b17315f3e9ceade811e23df60c4d5dee + size: 64 + grace_488_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_488_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_488/node-meta.json + hash: md5 + md5: b17315f3e9ceade811e23df60c4d5dee + size: 64 + params: + params.yaml: + grace_488_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/488/StructureOptimization/frames.traj + hash: md5 + md5: 131b29f551837b84a7fffb7ce3a66c25 + size: 216486 + - path: nodes/grace/488/StructureOptimization/node-meta.json + hash: md5 + md5: 4edea731e5c7df7bf16516d113715a11 + size: 64 + - path: nodes/grace/488/StructureOptimization/plots.csv + hash: md5 + md5: 706047ab168d9dae7ce575174eeccb2d + size: 1720 + initialize_LoadDataFile_489: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_489 + deps: + - path: dataset/Ru_Ni_dft_489.xyz + hash: md5 + md5: b4d5b9d88b01d6ef23aff0a5e19a9448 + size: 6721 + params: + params.yaml: + initialize_LoadDataFile_489: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_489/node-meta.json + hash: md5 + md5: 7f1e62b25b1c4abfec4c42309140c77c + size: 64 + grace_489_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_489_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_489/node-meta.json + hash: md5 + md5: 7f1e62b25b1c4abfec4c42309140c77c + size: 64 + params: + params.yaml: + grace_489_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/489/StructureOptimization/frames.traj + hash: md5 + md5: 4771ee7f536b1c5d657db2d79c71e13b + size: 183717 + - path: nodes/grace/489/StructureOptimization/node-meta.json + hash: md5 + md5: 0da982351a5ed939e1986210a88bce33 + size: 64 + - path: nodes/grace/489/StructureOptimization/plots.csv + hash: md5 + md5: 112f16144338462b4f1a40427b409dae + size: 2021 + initialize_LoadDataFile_41: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_41 + deps: + - path: dataset/Ru_Ni_dft_48.xyz + hash: md5 + md5: cc22d7c7f53b4d2149b235e124f2f9d4 + size: 4412 + params: + params.yaml: + initialize_LoadDataFile_41: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_41/node-meta.json + hash: md5 + md5: e5b9a2def0a34ed8e5eb7804d5754422 + size: 64 + grace_48_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_48_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_41/node-meta.json + hash: md5 + md5: e5b9a2def0a34ed8e5eb7804d5754422 + size: 64 + params: + params.yaml: + grace_48_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/48/StructureOptimization/frames.traj + hash: md5 + md5: 8e91ed66bcd3f2c1197d3e837439fe5b + size: 100795 + - path: nodes/grace/48/StructureOptimization/node-meta.json + hash: md5 + md5: a1ccf15c9e1ed7982d5d34b16eafaa50 + size: 64 + - path: nodes/grace/48/StructureOptimization/plots.csv + hash: md5 + md5: 6a877a578643a905310ea91dac34ce99 + size: 1750 + initialize_LoadDataFile_490: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_490 + deps: + - path: dataset/Ru_Ni_dft_490.xyz + hash: md5 + md5: 1be21be71509d6baf387b9c5d8f15128 + size: 9662 + params: + params.yaml: + initialize_LoadDataFile_490: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_490/node-meta.json + hash: md5 + md5: 6befa85b649bc60fc9cc46580d45e8fd + size: 64 + grace_490_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_490_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_490/node-meta.json + hash: md5 + md5: 6befa85b649bc60fc9cc46580d45e8fd + size: 64 + params: + params.yaml: + grace_490_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/490/StructureOptimization/frames.traj + hash: md5 + md5: c638ca09306fd1b559bae5c7f3ccc380 + size: 258203 + - path: nodes/grace/490/StructureOptimization/node-meta.json + hash: md5 + md5: e8923ee86aae5c2d80399e4d04584a0a + size: 64 + - path: nodes/grace/490/StructureOptimization/plots.csv + hash: md5 + md5: 1d4c5645331572e5e4a58a92abdc0573 + size: 2089 + initialize_LoadDataFile_491: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_491 + deps: + - path: dataset/Ru_Ni_dft_491.xyz + hash: md5 + md5: b5c63d5774186f9baf148fbdb4ac86a4 + size: 9657 + params: + params.yaml: + initialize_LoadDataFile_491: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_491/node-meta.json + hash: md5 + md5: aa0fb7d76d85da8410e97ad9cb9d2083 + size: 64 + grace_491_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_491_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_491/node-meta.json + hash: md5 + md5: aa0fb7d76d85da8410e97ad9cb9d2083 + size: 64 + params: + params.yaml: + grace_491_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/491/StructureOptimization/frames.traj + hash: md5 + md5: c595786068b436e32f78e1460b459cfe + size: 277600 + - path: nodes/grace/491/StructureOptimization/node-meta.json + hash: md5 + md5: ea6c61a134c9dd45bf136ed06291af7b + size: 64 + - path: nodes/grace/491/StructureOptimization/plots.csv + hash: md5 + md5: fe2b790ed52cb10852811761ceb95df8 + size: 2266 + initialize_LoadDataFile_493: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_493 + deps: + - path: dataset/Ru_Ni_dft_492.xyz + hash: md5 + md5: 85249ce2a93c5a70e1a9eeaade678417 + size: 612 + params: + params.yaml: + initialize_LoadDataFile_493: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_493/node-meta.json + hash: md5 + md5: d86c6e82bb920784c6f734b4a66c562f + size: 64 + grace_492_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_492_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_493/node-meta.json + hash: md5 + md5: d86c6e82bb920784c6f734b4a66c562f + size: 64 + params: + params.yaml: + grace_492_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/492/StructureOptimization/frames.traj + hash: md5 + md5: d584000a4f1205071f962892c1785e0c + size: 1002 + - path: nodes/grace/492/StructureOptimization/node-meta.json + hash: md5 + md5: 3c697b50b92234bf27bd105690c066d1 + size: 64 + - path: nodes/grace/492/StructureOptimization/plots.csv + hash: md5 + md5: 4d2f575f0b1fbeecaf7ae63f19646603 + size: 60 + initialize_LoadDataFile_492: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_492 + deps: + - path: dataset/Ru_Ni_dft_493.xyz + hash: md5 + md5: 96d1cef9bac95522bc7aee1cecad7468 + size: 5428 + params: + params.yaml: + initialize_LoadDataFile_492: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_492/node-meta.json + hash: md5 + md5: 5f19fbb23b4e6977dfe7242ec2c88391 + size: 64 + grace_493_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_493_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_492/node-meta.json + hash: md5 + md5: 5f19fbb23b4e6977dfe7242ec2c88391 + size: 64 + params: + params.yaml: + grace_493_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/493/StructureOptimization/frames.traj + hash: md5 + md5: c8053338d690f0cb14e694c69c954be5 + size: 56675 + - path: nodes/grace/493/StructureOptimization/node-meta.json + hash: md5 + md5: 6b3d2da2ed6ffe66132ee80594c961bb + size: 64 + - path: nodes/grace/493/StructureOptimization/plots.csv + hash: md5 + md5: ca2c8d2db2451e3dab5e2f432c1d8b1b + size: 814 + initialize_LoadDataFile_494: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_494 + deps: + - path: dataset/Ru_Ni_dft_494.xyz + hash: md5 + md5: ae2b32dc59e8f9df8cbef9c28fcd967e + size: 5970 + params: + params.yaml: + initialize_LoadDataFile_494: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_494/node-meta.json + hash: md5 + md5: eb03d98aa0ef297b559979fc241b7a82 + size: 64 + grace_494_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_494_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_494/node-meta.json + hash: md5 + md5: eb03d98aa0ef297b559979fc241b7a82 + size: 64 + params: + params.yaml: + grace_494_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/494/StructureOptimization/frames.traj + hash: md5 + md5: 44ee207bffda1ac0207e71ba594824b8 + size: 159475 + - path: nodes/grace/494/StructureOptimization/node-meta.json + hash: md5 + md5: 01bfb1a96a97bab3df24d81948b75df4 + size: 64 + - path: nodes/grace/494/StructureOptimization/plots.csv + hash: md5 + md5: d2884a9cf3aa1a34c9a53af7b2e815ab + size: 1976 + initialize_LoadDataFile_495: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_495 + deps: + - path: dataset/Ru_Ni_dft_495.xyz + hash: md5 + md5: 0b7577157bcd98e8465895dae1c11f4a + size: 5657 + params: + params.yaml: + initialize_LoadDataFile_495: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_495/node-meta.json + hash: md5 + md5: 7fb2250261d0c40900662341cc0df3c8 + size: 64 + grace_495_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_495_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_495/node-meta.json + hash: md5 + md5: 7fb2250261d0c40900662341cc0df3c8 + size: 64 + params: + params.yaml: + grace_495_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/495/StructureOptimization/frames.traj + hash: md5 + md5: c6eb858eadb0af4f253eaa1e1d386ffc + size: 173957 + - path: nodes/grace/495/StructureOptimization/node-meta.json + hash: md5 + md5: 7d798051d85678e51cc4c4c3e1bc5ab5 + size: 64 + - path: nodes/grace/495/StructureOptimization/plots.csv + hash: md5 + md5: 240044e10c1ac3695da47db886011851 + size: 2240 + initialize_LoadDataFile_496: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_496 + deps: + - path: dataset/Ru_Ni_dft_496.xyz + hash: md5 + md5: 0df823173a51bfc2211e65104126c2b7 + size: 5869 + params: + params.yaml: + initialize_LoadDataFile_496: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_496/node-meta.json + hash: md5 + md5: c9633fdb2dae2bcbf7963989c852f4c2 + size: 64 + grace_496_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_496_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_496/node-meta.json + hash: md5 + md5: c9633fdb2dae2bcbf7963989c852f4c2 + size: 64 + params: + params.yaml: + grace_496_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/496/StructureOptimization/frames.traj + hash: md5 + md5: cf1348fed3b2eae316db7a155d35c756 + size: 169720 + - path: nodes/grace/496/StructureOptimization/node-meta.json + hash: md5 + md5: 3b9464935a353d55154517851fb4d894 + size: 64 + - path: nodes/grace/496/StructureOptimization/plots.csv + hash: md5 + md5: 67ee8577cebcf4227700ec3f26f5b20c + size: 2129 + initialize_LoadDataFile_497: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_497 + deps: + - path: dataset/Ru_Ni_dft_497.xyz + hash: md5 + md5: d3154199abede70ea74a86706480a5ed + size: 5763 + params: + params.yaml: + initialize_LoadDataFile_497: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_497/node-meta.json + hash: md5 + md5: a3adb0fe5a04f4b1b9b78a486af2314d + size: 64 + grace_497_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_497_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_497/node-meta.json + hash: md5 + md5: a3adb0fe5a04f4b1b9b78a486af2314d + size: 64 + params: + params.yaml: + grace_497_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/497/StructureOptimization/frames.traj + hash: md5 + md5: ee6cb1f953d3149eeb0f9d9a419d1a77 + size: 237344 + - path: nodes/grace/497/StructureOptimization/node-meta.json + hash: md5 + md5: 770f5d95d04db461e0ee6276dd093f67 + size: 64 + - path: nodes/grace/497/StructureOptimization/plots.csv + hash: md5 + md5: 546296ebeab48583054afe7e0d9cabd5 + size: 3102 + initialize_LoadDataFile_498: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_498 + deps: + - path: dataset/Ru_Ni_dft_498.xyz + hash: md5 + md5: 48a7b59139c3706662fd22230578e47f + size: 5654 + params: + params.yaml: + initialize_LoadDataFile_498: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_498/node-meta.json + hash: md5 + md5: aed77bc5174753406ac2d20bb365b473 + size: 64 + grace_498_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_498_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_498/node-meta.json + hash: md5 + md5: aed77bc5174753406ac2d20bb365b473 + size: 64 + params: + params.yaml: + grace_498_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/498/StructureOptimization/frames.traj + hash: md5 + md5: ce5524280b9d8ad8395aed5bcc50e4f4 + size: 111774 + - path: nodes/grace/498/StructureOptimization/node-meta.json + hash: md5 + md5: c37a734b0b63630e7ff9f83ef2d90791 + size: 64 + - path: nodes/grace/498/StructureOptimization/plots.csv + hash: md5 + md5: 4f8228a6b40a14590d4d06d656fee899 + size: 1581 + initialize_LoadDataFile_39: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_39 + deps: + - path: dataset/Ru_Ni_dft_49.xyz + hash: md5 + md5: e9c8dd07569e94515bb341a9a60ff6a7 + size: 4623 + params: + params.yaml: + initialize_LoadDataFile_39: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_39/node-meta.json + hash: md5 + md5: 0eae4f032f1ad5e94842b849b1617905 + size: 64 + grace_49_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_49_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_39/node-meta.json + hash: md5 + md5: 0eae4f032f1ad5e94842b849b1617905 + size: 64 + params: + params.yaml: + grace_49_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/49/StructureOptimization/frames.traj + hash: md5 + md5: 9e8cae81bb373a4cddc5296210305f90 + size: 288684 + - path: nodes/grace/49/StructureOptimization/node-meta.json + hash: md5 + md5: 460c1b16715a21fb7eb3b76c17fe5fac + size: 64 + - path: nodes/grace/49/StructureOptimization/plots.csv + hash: md5 + md5: 51fa62fa52b3ab1d2c0ea05e488645fe + size: 4660 + initialize_LoadDataFile_3: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_3 + deps: + - path: dataset/Ru_Ni_dft_4.xyz + hash: md5 + md5: 56ed2de2034ce27b7a16b3c7fe758b16 + size: 4726 + params: + params.yaml: + initialize_LoadDataFile_3: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 07cb296695f9accc6ba81035b929890e + size: 64 + grace_4_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_4_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 07cb296695f9accc6ba81035b929890e + size: 64 + params: + params.yaml: + grace_4_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/4/StructureOptimization/frames.traj + hash: md5 + md5: 70f71f3cf988e26d2c1feba0f32c9f4c + size: 157023 + - path: nodes/grace/4/StructureOptimization/node-meta.json + hash: md5 + md5: baecc07d84ae50f2bfff1e442ea8e156 + size: 64 + - path: nodes/grace/4/StructureOptimization/plots.csv + hash: md5 + md5: 19df67d71a7f949fa507723157352c44 + size: 2367 + initialize_LoadDataFile_48: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_48 + deps: + - path: dataset/Ru_Ni_dft_50.xyz + hash: md5 + md5: 1fe87004379dd53b5e86052d188dcb86 + size: 4736 + params: + params.yaml: + initialize_LoadDataFile_48: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_48/node-meta.json + hash: md5 + md5: 3f12a54d27489990462f53a1349bc260 + size: 64 + grace_50_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_50_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_48/node-meta.json + hash: md5 + md5: 3f12a54d27489990462f53a1349bc260 + size: 64 + params: + params.yaml: + grace_50_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/50/StructureOptimization/frames.traj + hash: md5 + md5: 3f51d42f499c0eb8c46fa8dc8ec7aa75 + size: 126104 + - path: nodes/grace/50/StructureOptimization/node-meta.json + hash: md5 + md5: a40aa19ec21c7db08571829891a85501 + size: 64 + - path: nodes/grace/50/StructureOptimization/plots.csv + hash: md5 + md5: 0facd28b2e455cfd09f0c15060143300 + size: 1841 + initialize_LoadDataFile_44: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_44 + deps: + - path: dataset/Ru_Ni_dft_51.xyz + hash: md5 + md5: b2eb218565ef5686960a8829e961c488 + size: 4723 + params: + params.yaml: + initialize_LoadDataFile_44: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_44/node-meta.json + hash: md5 + md5: be6ec5222796fcb60baa9e3a94635623 + size: 64 + grace_51_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_51_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_44/node-meta.json + hash: md5 + md5: be6ec5222796fcb60baa9e3a94635623 + size: 64 + params: + params.yaml: + grace_51_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/51/StructureOptimization/frames.traj + hash: md5 + md5: 3fe463ca79763a9e40df1885d57244d2 + size: 138799 + - path: nodes/grace/51/StructureOptimization/node-meta.json + hash: md5 + md5: 9e2cc5ad4bf500ece7c14178fe2551b3 + size: 64 + - path: nodes/grace/51/StructureOptimization/plots.csv + hash: md5 + md5: de5856bd68baf793aaf5a9a192fb1698 + size: 2060 + initialize_LoadDataFile_73: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_73 + deps: + - path: dataset/Ru_Ni_dft_52.xyz + hash: md5 + md5: 446ecf434dc471cf971cfd40582b3c78 + size: 4742 + params: + params.yaml: + initialize_LoadDataFile_73: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_73/node-meta.json + hash: md5 + md5: 166803876a3d7ff49694542f27dae740 + size: 64 + grace_52_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_52_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_73/node-meta.json + hash: md5 + md5: 166803876a3d7ff49694542f27dae740 + size: 64 + params: + params.yaml: + grace_52_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/52/StructureOptimization/frames.traj + hash: md5 + md5: f428dccbf4b61b72aaf39ddd913a8270 + size: 126368 + - path: nodes/grace/52/StructureOptimization/node-meta.json + hash: md5 + md5: bc2aa52ee911ec0536920c76d079c024 + size: 64 + - path: nodes/grace/52/StructureOptimization/plots.csv + hash: md5 + md5: 956b7cf330e813f8f4462940c09dbaa6 + size: 1849 + initialize_LoadDataFile_53: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_53 + deps: + - path: dataset/Ru_Ni_dft_53.xyz + hash: md5 + md5: 83a6d5bfeaa8e0cb37981b215a744428 + size: 4941 + params: + params.yaml: + initialize_LoadDataFile_53: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_53/node-meta.json + hash: md5 + md5: 512927329cba13f78cea7a6b21f2f735 + size: 64 + grace_53_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_53_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_53/node-meta.json + hash: md5 + md5: 512927329cba13f78cea7a6b21f2f735 + size: 64 + params: + params.yaml: + grace_53_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/53/StructureOptimization/frames.traj + hash: md5 + md5: d30b9576095cad30cb3d146829226085 + size: 205203 + - path: nodes/grace/53/StructureOptimization/node-meta.json + hash: md5 + md5: 518a1d2680e5f071468078fefb2b3bd5 + size: 64 + - path: nodes/grace/53/StructureOptimization/plots.csv + hash: md5 + md5: d6b56ef1621303ad82b5d2d055bb82d2 + size: 3053 + initialize_LoadDataFile_42: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_42 + deps: + - path: dataset/Ru_Ni_dft_54.xyz + hash: md5 + md5: 129650750fff23576fe0f020bb1251fc + size: 4829 + params: + params.yaml: + initialize_LoadDataFile_42: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_42/node-meta.json + hash: md5 + md5: d743a9709648b688760988e0e1cb2c25 + size: 64 + grace_54_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_54_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_42/node-meta.json + hash: md5 + md5: d743a9709648b688760988e0e1cb2c25 + size: 64 + params: + params.yaml: + grace_54_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/54/StructureOptimization/frames.traj + hash: md5 + md5: daea5b2f3fbc18969a7e9d1c2ee2cb31 + size: 111395 + - path: nodes/grace/54/StructureOptimization/node-meta.json + hash: md5 + md5: 8168791218bff142e8a8485a3f3c9e9e + size: 64 + - path: nodes/grace/54/StructureOptimization/plots.csv + hash: md5 + md5: 75c1e56dd017324fec561784c28df89d + size: 1811 + initialize_LoadDataFile_37: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_37 + deps: + - path: dataset/Ru_Ni_dft_55.xyz + hash: md5 + md5: 6aee423f895e9ad2ba26a33d749dc4e8 + size: 4528 + params: + params.yaml: + initialize_LoadDataFile_37: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_37/node-meta.json + hash: md5 + md5: 8003f1a4fb523d960738d056444b4dc3 + size: 64 + grace_55_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_55_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_37/node-meta.json + hash: md5 + md5: 8003f1a4fb523d960738d056444b4dc3 + size: 64 + params: + params.yaml: + grace_55_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/55/StructureOptimization/frames.traj + hash: md5 + md5: 5524219d59d03cbfd006d9ef3c9b0bc2 + size: 136944 + - path: nodes/grace/55/StructureOptimization/node-meta.json + hash: md5 + md5: 5d61d123208694e0dd6dc84d9b517303 + size: 64 + - path: nodes/grace/55/StructureOptimization/plots.csv + hash: md5 + md5: 4295ea5f63638a0f32a22a0decc0d2e3 + size: 2087 + initialize_LoadDataFile_72: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_72 + deps: + - path: dataset/Ru_Ni_dft_56.xyz + hash: md5 + md5: 76521f4b0ce8c752c44be61382ce79d9 + size: 4635 + params: + params.yaml: + initialize_LoadDataFile_72: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_72/node-meta.json + hash: md5 + md5: efe2257556a6e38a845951397d7dd37b + size: 64 + grace_56_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_56_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_72/node-meta.json + hash: md5 + md5: efe2257556a6e38a845951397d7dd37b + size: 64 + params: + params.yaml: + grace_56_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/56/StructureOptimization/frames.traj + hash: md5 + md5: f06fc12d64317c8c514b3e0c8b33d1fb + size: 223340 + - path: nodes/grace/56/StructureOptimization/node-meta.json + hash: md5 + md5: 9b9d8560e7c8d1086a4d92c3a672979d + size: 64 + - path: nodes/grace/56/StructureOptimization/plots.csv + hash: md5 + md5: bbdd5ea81b36f64434b304d90c769c53 + size: 3522 + initialize_LoadDataFile_38: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_38 + deps: + - path: dataset/Ru_Ni_dft_57.xyz + hash: md5 + md5: 2771f431bafe141c889198ca6ad786f5 + size: 4516 + params: + params.yaml: + initialize_LoadDataFile_38: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_38/node-meta.json + hash: md5 + md5: 2c850f9b123409cd1fd84904156765a7 + size: 64 + grace_57_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_57_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_38/node-meta.json + hash: md5 + md5: 2c850f9b123409cd1fd84904156765a7 + size: 64 + params: + params.yaml: + grace_57_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/57/StructureOptimization/frames.traj + hash: md5 + md5: c7f00eb24dd0c0518a1151666cf89883 + size: 134273 + - path: nodes/grace/57/StructureOptimization/node-meta.json + hash: md5 + md5: 83c8f1c92c38c308943e201e2e66c30c + size: 64 + - path: nodes/grace/57/StructureOptimization/plots.csv + hash: md5 + md5: da06dac33d95e5c866d8095bd549d85e + size: 2056 + initialize_LoadDataFile_163: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_163 + deps: + - path: dataset/Ru_Ni_dft_58.xyz + hash: md5 + md5: d47f0ed25aeee2d2610d790dfb93a7ce + size: 4524 + params: + params.yaml: + initialize_LoadDataFile_163: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_163/node-meta.json + hash: md5 + md5: 1213107f8661f35973d5d2a336b4ff5c + size: 64 + grace_58_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_58_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_163/node-meta.json + hash: md5 + md5: 1213107f8661f35973d5d2a336b4ff5c + size: 64 + params: + params.yaml: + grace_58_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/58/StructureOptimization/frames.traj + hash: md5 + md5: 4c252676d8f353cd663421c37236a282 + size: 85428 + - path: nodes/grace/58/StructureOptimization/node-meta.json + hash: md5 + md5: f228c30e24704c9e50d2122cbdad2065 + size: 64 + - path: nodes/grace/58/StructureOptimization/plots.csv + hash: md5 + md5: f3870f90954c27188f56a6a176871a7c + size: 1459 + initialize_LoadDataFile_54: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_54 + deps: + - path: dataset/Ru_Ni_dft_59.xyz + hash: md5 + md5: e9e2f8a0f6e182037842188210eb19c4 + size: 4736 + params: + params.yaml: + initialize_LoadDataFile_54: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_54/node-meta.json + hash: md5 + md5: f8b4a283ca14e2ee919a155528e66ab7 + size: 64 + grace_59_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_59_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_54/node-meta.json + hash: md5 + md5: f8b4a283ca14e2ee919a155528e66ab7 + size: 64 + params: + params.yaml: + grace_59_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/59/StructureOptimization/frames.traj + hash: md5 + md5: 3fffaf8620c59fa83228669a03938ea7 + size: 144371 + - path: nodes/grace/59/StructureOptimization/node-meta.json + hash: md5 + md5: 455c5acd754b40b4d59553efa5bb4831 + size: 64 + - path: nodes/grace/59/StructureOptimization/plots.csv + hash: md5 + md5: 4185eb91b245d8e97beeef284461a5c7 + size: 2166 + initialize_LoadDataFile_4: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_4 + deps: + - path: dataset/Ru_Ni_dft_5.xyz + hash: md5 + md5: 393ca9fb30f792d9a40209ffce99da51 + size: 4412 + params: + params.yaml: + initialize_LoadDataFile_4: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 71c7217b96e57a58da8ea6d93d5525a2 + size: 64 + grace_5_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_5_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 71c7217b96e57a58da8ea6d93d5525a2 + size: 64 + params: + params.yaml: + grace_5_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/5/StructureOptimization/frames.traj + hash: md5 + md5: ba6cf4e98262d3d721f1926d61858452 + size: 100833 + - path: nodes/grace/5/StructureOptimization/node-meta.json + hash: md5 + md5: 504b2112222bd2b4cc23d87656a4c24b + size: 64 + - path: nodes/grace/5/StructureOptimization/plots.csv + hash: md5 + md5: 29ceb24c7339e8bd9398f1d0e6f2174f + size: 1755 + initialize_LoadDataFile_43: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_43 + deps: + - path: dataset/Ru_Ni_dft_60.xyz + hash: md5 + md5: b2f6cd6184c58bc7b5e33e57b81820f3 + size: 4937 + params: + params.yaml: + initialize_LoadDataFile_43: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_43/node-meta.json + hash: md5 + md5: c3a7e8b69c22739661d6af37b0179dfd + size: 64 + grace_60_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_60_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_43/node-meta.json + hash: md5 + md5: c3a7e8b69c22739661d6af37b0179dfd + size: 64 + params: + params.yaml: + grace_60_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/60/StructureOptimization/frames.traj + hash: md5 + md5: e9c862339bdcf80c7d41dd225b4aec98 + size: 132892 + - path: nodes/grace/60/StructureOptimization/node-meta.json + hash: md5 + md5: d637b74f365cb99ec703c7a64d199298 + size: 64 + - path: nodes/grace/60/StructureOptimization/plots.csv + hash: md5 + md5: 214997dfb70c7a704792e8b997c07aac + size: 1887 + initialize_LoadDataFile_178: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_178 + deps: + - path: dataset/Ru_Ni_dft_61.xyz + hash: md5 + md5: c8854248e687849aa0ab7d2bfd222455 + size: 4831 + params: + params.yaml: + initialize_LoadDataFile_178: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_178/node-meta.json + hash: md5 + md5: 21272681023a499dff76f5a4b7358e61 + size: 64 + grace_61_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_61_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_178/node-meta.json + hash: md5 + md5: 21272681023a499dff76f5a4b7358e61 + size: 64 + params: + params.yaml: + grace_61_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/61/StructureOptimization/frames.traj + hash: md5 + md5: 7943f16bfbb60abf299afb478e5a259a + size: 128136 + - path: nodes/grace/61/StructureOptimization/node-meta.json + hash: md5 + md5: a5a4b0bfbe7f89012d9d33592d11e3b8 + size: 64 + - path: nodes/grace/61/StructureOptimization/plots.csv + hash: md5 + md5: d3afcf11e2248eb9b5b065f3aa124063 + size: 1850 + initialize_LoadDataFile_65: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_65 + deps: + - path: dataset/Ru_Ni_dft_62.xyz + hash: md5 + md5: 73c19c9f3b26bd6bd66f1e20a917bc45 + size: 4734 + params: + params.yaml: + initialize_LoadDataFile_65: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_65/node-meta.json + hash: md5 + md5: ec69ffd8ddcea181b9642b3b7941882a + size: 64 + grace_62_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_62_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_65/node-meta.json + hash: md5 + md5: ec69ffd8ddcea181b9642b3b7941882a + size: 64 + params: + params.yaml: + grace_62_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/62/StructureOptimization/frames.traj + hash: md5 + md5: 63566cae6a70a3fa58c67970756c03c6 + size: 190996 + - path: nodes/grace/62/StructureOptimization/node-meta.json + hash: md5 + md5: e7da5b6f069721b38dcba1e28f9802a6 + size: 64 + - path: nodes/grace/62/StructureOptimization/plots.csv + hash: md5 + md5: 4380f5eee668277d2f386c27e44e8dd8 + size: 2914 + initialize_LoadDataFile_46: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_46 + deps: + - path: dataset/Ru_Ni_dft_63.xyz + hash: md5 + md5: a2da872d67af3c2bfb372d53f047534f + size: 4730 + params: + params.yaml: + initialize_LoadDataFile_46: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_46/node-meta.json + hash: md5 + md5: 7e65a9039650208aed869dd4a1349263 + size: 64 + grace_63_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_63_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_46/node-meta.json + hash: md5 + md5: 7e65a9039650208aed869dd4a1349263 + size: 64 + params: + params.yaml: + grace_63_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/63/StructureOptimization/frames.traj + hash: md5 + md5: cefda668d9b9032cebc2f3b7b2831b93 + size: 175156 + - path: nodes/grace/63/StructureOptimization/node-meta.json + hash: md5 + md5: 33d1c3b10308f555f678a347895b86dc + size: 64 + - path: nodes/grace/63/StructureOptimization/plots.csv + hash: md5 + md5: 3c2100e41790d29a99e3c818f38cb637 + size: 2655 + initialize_LoadDataFile_45: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_45 + deps: + - path: dataset/Ru_Ni_dft_64.xyz + hash: md5 + md5: 281fdcd265e23b185bdf2a4ff6b3fc3d + size: 4632 + params: + params.yaml: + initialize_LoadDataFile_45: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_45/node-meta.json + hash: md5 + md5: d1581806b129bf19035c5b647a236666 + size: 64 + grace_64_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_64_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_45/node-meta.json + hash: md5 + md5: d1581806b129bf19035c5b647a236666 + size: 64 + params: + params.yaml: + grace_64_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/64/StructureOptimization/frames.traj + hash: md5 + md5: 0bced6797c9ecd9c1c070c409973451f + size: 105026 + - path: nodes/grace/64/StructureOptimization/node-meta.json + hash: md5 + md5: 6c5196c9e3e13b5a457ef5afd9127c1b + size: 64 + - path: nodes/grace/64/StructureOptimization/plots.csv + hash: md5 + md5: f55670e89aa5d70e42a839f669d96ec1 + size: 1769 + initialize_LoadDataFile_93: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_93 + deps: + - path: dataset/Ru_Ni_dft_65.xyz + hash: md5 + md5: 795375b4a4c36c7c868191d493258b85 + size: 4845 + params: + params.yaml: + initialize_LoadDataFile_93: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_93/node-meta.json + hash: md5 + md5: cb288146707bdfc6f7f11b889144fe47 + size: 64 + grace_65_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_65_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_93/node-meta.json + hash: md5 + md5: cb288146707bdfc6f7f11b889144fe47 + size: 64 + params: + params.yaml: + grace_65_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/65/StructureOptimization/frames.traj + hash: md5 + md5: 79005e2c6a6b2a6555809ccaf3d81179 + size: 133706 + - path: nodes/grace/65/StructureOptimization/node-meta.json + hash: md5 + md5: e00b46aee1422d4931e35591a10ff027 + size: 64 + - path: nodes/grace/65/StructureOptimization/plots.csv + hash: md5 + md5: 4b1b376cf3600c464b392e272cd0f54d + size: 1938 + initialize_LoadDataFile_88: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_88 + deps: + - path: dataset/Ru_Ni_dft_66.xyz + hash: md5 + md5: 22f983f588d1b1c864aa982fe7c1bf17 + size: 4623 + params: + params.yaml: + initialize_LoadDataFile_88: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_88/node-meta.json + hash: md5 + md5: 1fe7e9b015ed4ff079010cd821e6fcb2 + size: 64 + grace_66_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_66_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_88/node-meta.json + hash: md5 + md5: 1fe7e9b015ed4ff079010cd821e6fcb2 + size: 64 + params: + params.yaml: + grace_66_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/66/StructureOptimization/frames.traj + hash: md5 + md5: 23e3d4783eab1f81383cb7ed8a3e384f + size: 192494 + - path: nodes/grace/66/StructureOptimization/node-meta.json + hash: md5 + md5: 7ea517e3040e1a0b793842846bdf7a26 + size: 64 + - path: nodes/grace/66/StructureOptimization/plots.csv + hash: md5 + md5: 3fe7f9327a40f927774a8a78c1d258bc + size: 3006 + initialize_LoadDataFile_83: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_83 + deps: + - path: dataset/Ru_Ni_dft_67.xyz + hash: md5 + md5: 6a7e48d73694a288ece6f0fc62df535e + size: 4408 + params: + params.yaml: + initialize_LoadDataFile_83: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_83/node-meta.json + hash: md5 + md5: bed1937bc17a9e9bb81b166e33157380 + size: 64 + grace_67_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_67_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_83/node-meta.json + hash: md5 + md5: bed1937bc17a9e9bb81b166e33157380 + size: 64 + params: + params.yaml: + grace_67_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/67/StructureOptimization/frames.traj + hash: md5 + md5: 2ed3b19fccdf87a416848e26c23c2159 + size: 100808 + - path: nodes/grace/67/StructureOptimization/node-meta.json + hash: md5 + md5: a3301da368d1e183d565a7bcabd6eebf + size: 64 + - path: nodes/grace/67/StructureOptimization/plots.csv + hash: md5 + md5: 290f0b531f50d518da491a4e207a1dcc + size: 1754 + initialize_LoadDataFile_52: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_52 + deps: + - path: dataset/Ru_Ni_dft_68.xyz + hash: md5 + md5: 9a3bb6951736007a81824c25f8ae8b41 + size: 4635 + params: + params.yaml: + initialize_LoadDataFile_52: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_52/node-meta.json + hash: md5 + md5: 583120638ce1c191d509b8a6027f436b + size: 64 + grace_68_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_68_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_52/node-meta.json + hash: md5 + md5: 583120638ce1c191d509b8a6027f436b + size: 64 + params: + params.yaml: + grace_68_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/68/StructureOptimization/frames.traj + hash: md5 + md5: 40e652e10e0b8c98e23e9210394be618 + size: 317420 + - path: nodes/grace/68/StructureOptimization/node-meta.json + hash: md5 + md5: f27f9f2240a2d15321ceb14b1728e3da + size: 64 + - path: nodes/grace/68/StructureOptimization/plots.csv + hash: md5 + md5: b7cbb09f5bd015b368b63e2677555fd2 + size: 5133 + initialize_LoadDataFile_63: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_63 + deps: + - path: dataset/Ru_Ni_dft_69.xyz + hash: md5 + md5: f4b2b55ade4cb18b0f34a23c36f23f88 + size: 4741 + params: + params.yaml: + initialize_LoadDataFile_63: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_63/node-meta.json + hash: md5 + md5: 0ce7382095362f4c0ee48f15f13ad3e4 + size: 64 + grace_69_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_69_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_63/node-meta.json + hash: md5 + md5: 0ce7382095362f4c0ee48f15f13ad3e4 + size: 64 + params: + params.yaml: + grace_69_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/69/StructureOptimization/frames.traj + hash: md5 + md5: e20c166d55f1864a8b284571bf5b04e4 + size: 144427 + - path: nodes/grace/69/StructureOptimization/node-meta.json + hash: md5 + md5: d6c85c9c9aa1577519b395cd62063874 + size: 64 + - path: nodes/grace/69/StructureOptimization/plots.csv + hash: md5 + md5: 1319bebe8cbcaa5ebee06a94444c7054 + size: 2154 + initialize_LoadDataFile_5: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_5 + deps: + - path: dataset/Ru_Ni_dft_6.xyz + hash: md5 + md5: 036d690dd83702763ce4fddebf1008b6 + size: 4828 + params: + params.yaml: + initialize_LoadDataFile_5: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_5/node-meta.json + hash: md5 + md5: 0461dea21247f5ca116cd848c06e0881 + size: 64 + grace_6_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_6_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_5/node-meta.json + hash: md5 + md5: 0461dea21247f5ca116cd848c06e0881 + size: 64 + params: + params.yaml: + grace_6_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/6/StructureOptimization/frames.traj + hash: md5 + md5: dcc022ff2e320eaa413c48fa52e1f0dd + size: 301845 + - path: nodes/grace/6/StructureOptimization/node-meta.json + hash: md5 + md5: 5afb575e34c4090cbab8fe8c5d2f23c3 + size: 64 + - path: nodes/grace/6/StructureOptimization/plots.csv + hash: md5 + md5: 0a64d9da56fe16a3983f5b9e4306189e + size: 4673 + initialize_LoadDataFile_47: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_47 + deps: + - path: dataset/Ru_Ni_dft_70.xyz + hash: md5 + md5: f1f3aecfec8a0d32e6a7fc031320cb90 + size: 4733 + params: + params.yaml: + initialize_LoadDataFile_47: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_47/node-meta.json + hash: md5 + md5: e39333c8513b604df2bb0542b730e0fe + size: 64 + grace_70_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_70_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_47/node-meta.json + hash: md5 + md5: e39333c8513b604df2bb0542b730e0fe + size: 64 + params: + params.yaml: + grace_70_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/70/StructureOptimization/frames.traj + hash: md5 + md5: fae266730e2859a5c3d4bc4a6b848e6a + size: 133961 + - path: nodes/grace/70/StructureOptimization/node-meta.json + hash: md5 + md5: 1e62a6f221c3ba8c98e823295135f5b8 + size: 64 + - path: nodes/grace/70/StructureOptimization/plots.csv + hash: md5 + md5: e2c6d5a8986cee8506dcf60329c835ee + size: 1967 + initialize_LoadDataFile_130: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_130 + deps: + - path: dataset/Ru_Ni_dft_71.xyz + hash: md5 + md5: 1ed50ec36191da12c3a8912ecff590ee + size: 4727 + params: + params.yaml: + initialize_LoadDataFile_130: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_130/node-meta.json + hash: md5 + md5: 8c0bb5847372a4cd9d651563896e0951 + size: 64 + grace_71_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_71_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_130/node-meta.json + hash: md5 + md5: 8c0bb5847372a4cd9d651563896e0951 + size: 64 + params: + params.yaml: + grace_71_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/71/StructureOptimization/frames.traj + hash: md5 + md5: 11dfa97ebde98484fa10cde87a26b11d + size: 125968 + - path: nodes/grace/71/StructureOptimization/node-meta.json + hash: md5 + md5: c6d7654b27c4a567b988d9f69ce2c2a4 + size: 64 + - path: nodes/grace/71/StructureOptimization/plots.csv + hash: md5 + md5: a1b8a4fbb0e3faa6265359938dbe8a0c + size: 1845 + initialize_LoadDataFile_70: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_70 + deps: + - path: dataset/Ru_Ni_dft_72.xyz + hash: md5 + md5: 090ddb83352750376888047df2b0ab16 + size: 4937 + params: + params.yaml: + initialize_LoadDataFile_70: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_70/node-meta.json + hash: md5 + md5: f741123fe67993fd4a42ec0eee78f5f1 + size: 64 + grace_72_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_72_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_70/node-meta.json + hash: md5 + md5: f741123fe67993fd4a42ec0eee78f5f1 + size: 64 + params: + params.yaml: + grace_72_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/72/StructureOptimization/frames.traj + hash: md5 + md5: 6347036b5bb05dcea6de5209a4eca13c + size: 194522 + - path: nodes/grace/72/StructureOptimization/node-meta.json + hash: md5 + md5: 0cd844982dc7b5bf897f8f5d54dba435 + size: 64 + - path: nodes/grace/72/StructureOptimization/plots.csv + hash: md5 + md5: 7405e5e2c11f21a382480bc4b624fb5c + size: 2884 + initialize_LoadDataFile_99: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_99 + deps: + - path: dataset/Ru_Ni_dft_73.xyz + hash: md5 + md5: dff75f06db27ae8071c4e059e41d9366 + size: 4830 + params: + params.yaml: + initialize_LoadDataFile_99: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_99/node-meta.json + hash: md5 + md5: 0333e9b0f7fd5ed45a2479cccf7bbec6 + size: 64 + grace_73_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_73_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_99/node-meta.json + hash: md5 + md5: 0333e9b0f7fd5ed45a2479cccf7bbec6 + size: 64 + params: + params.yaml: + grace_73_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/73/StructureOptimization/frames.traj + hash: md5 + md5: 66109dff03ed3132949702f5907d4450 + size: 385965 + - path: nodes/grace/73/StructureOptimization/node-meta.json + hash: md5 + md5: ad1ade26d41df30721004d4de40479be + size: 64 + - path: nodes/grace/73/StructureOptimization/plots.csv + hash: md5 + md5: e1c36af3dac47f8d114c1a5aa7c17968 + size: 6044 + initialize_LoadDataFile_94: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_94 + deps: + - path: dataset/Ru_Ni_dft_74.xyz + hash: md5 + md5: 465b86bfaa711eb7d19e3a84df603695 + size: 4517 + params: + params.yaml: + initialize_LoadDataFile_94: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_94/node-meta.json + hash: md5 + md5: f29fa1c7d287d551c253d0452b14b150 + size: 64 + grace_74_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_74_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_94/node-meta.json + hash: md5 + md5: f29fa1c7d287d551c253d0452b14b150 + size: 64 + params: + params.yaml: + grace_74_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/74/StructureOptimization/frames.traj + hash: md5 + md5: 4c0da1eea9cd883a295c89ad0d14ebaf + size: 136760 + - path: nodes/grace/74/StructureOptimization/node-meta.json + hash: md5 + md5: d9508cbf668df739ef782cf7c42c130c + size: 64 + - path: nodes/grace/74/StructureOptimization/plots.csv + hash: md5 + md5: b967189e493149c0f38946605717d3c0 + size: 2090 + initialize_LoadDataFile_64: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_64 + deps: + - path: dataset/Ru_Ni_dft_75.xyz + hash: md5 + md5: 3ebca846c669cdaf2710846a553a70e7 + size: 4636 + params: + params.yaml: + initialize_LoadDataFile_64: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_64/node-meta.json + hash: md5 + md5: 6c21daf5793403595102750fe25bed74 + size: 64 + grace_75_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_75_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_64/node-meta.json + hash: md5 + md5: 6c21daf5793403595102750fe25bed74 + size: 64 + params: + params.yaml: + grace_75_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/75/StructureOptimization/frames.traj + hash: md5 + md5: 1a197e068861e7f5a3a3ebe5ac8393b9 + size: 169994 + - path: nodes/grace/75/StructureOptimization/node-meta.json + hash: md5 + md5: 26a03bb89a9f811a9f099e51350feafd + size: 64 + - path: nodes/grace/75/StructureOptimization/plots.csv + hash: md5 + md5: 62d9afdd082f5a258ffba2e675f1dfdf + size: 2620 + initialize_LoadDataFile_56: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_56 + deps: + - path: dataset/Ru_Ni_dft_76.xyz + hash: md5 + md5: 348371f3186f279e3525175553a4d7ad + size: 4522 + params: + params.yaml: + initialize_LoadDataFile_56: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_56/node-meta.json + hash: md5 + md5: e3ae06045ff981b19bac9ac399a02b8f + size: 64 + grace_76_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_76_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_56/node-meta.json + hash: md5 + md5: e3ae06045ff981b19bac9ac399a02b8f + size: 64 + params: + params.yaml: + grace_76_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/76/StructureOptimization/frames.traj + hash: md5 + md5: 716f410f6dee8a6b2729e4f2aad00093 + size: 102781 + - path: nodes/grace/76/StructureOptimization/node-meta.json + hash: md5 + md5: e9e3b135a7abe019beb3d9d6b03e7c43 + size: 64 + - path: nodes/grace/76/StructureOptimization/plots.csv + hash: md5 + md5: 4e0253cc755c13fdde4a96794926983d + size: 1752 + initialize_LoadDataFile_154: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_154 + deps: + - path: dataset/Ru_Ni_dft_77.xyz + hash: md5 + md5: 78232a70ef5ec813a49f0f1360bd28a1 + size: 4530 + params: + params.yaml: + initialize_LoadDataFile_154: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_154/node-meta.json + hash: md5 + md5: e1f0d0ddfee1abbe4c6d207bcb54b534 + size: 64 + grace_77_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_77_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_154/node-meta.json + hash: md5 + md5: e1f0d0ddfee1abbe4c6d207bcb54b534 + size: 64 + params: + params.yaml: + grace_77_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/77/StructureOptimization/frames.traj + hash: md5 + md5: 4612b8bd3f4092fc84fe5d7cc3433bb3 + size: 88040 + - path: nodes/grace/77/StructureOptimization/node-meta.json + hash: md5 + md5: 5bc750a0c8e3a8c348ea99c3a01e292c + size: 64 + - path: nodes/grace/77/StructureOptimization/plots.csv + hash: md5 + md5: 41d22e4d89809fd8a29ee6f338ed5b55 + size: 1509 + initialize_LoadDataFile_85: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_85 + deps: + - path: dataset/Ru_Ni_dft_78.xyz + hash: md5 + md5: 7ce723fd66ba77ce03ab2bba0db4f5ef + size: 4743 + params: + params.yaml: + initialize_LoadDataFile_85: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_85/node-meta.json + hash: md5 + md5: 9299d72066f35af17738df4d4f8c4a63 + size: 64 + grace_78_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_78_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_85/node-meta.json + hash: md5 + md5: 9299d72066f35af17738df4d4f8c4a63 + size: 64 + params: + params.yaml: + grace_78_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/78/StructureOptimization/frames.traj + hash: md5 + md5: 34db191e56adf3b2ba07f59d66ad2aef + size: 134012 + - path: nodes/grace/78/StructureOptimization/node-meta.json + hash: md5 + md5: 2f72983d4c61d5e930d31992809f1ca7 + size: 64 + - path: nodes/grace/78/StructureOptimization/plots.csv + hash: md5 + md5: 4bf93ba5290d66ad1d4161430485db47 + size: 1988 + initialize_LoadDataFile_50: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_50 + deps: + - path: dataset/Ru_Ni_dft_79.xyz + hash: md5 + md5: b7be288de6756104c9997c6f5267d75d + size: 4950 + params: + params.yaml: + initialize_LoadDataFile_50: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_50/node-meta.json + hash: md5 + md5: c91f1b423a93bda24baf29a078309e27 + size: 64 + grace_79_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_79_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_50/node-meta.json + hash: md5 + md5: c91f1b423a93bda24baf29a078309e27 + size: 64 + params: + params.yaml: + grace_79_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/79/StructureOptimization/frames.traj + hash: md5 + md5: 4606be76d01173a781c73f974e8ad523 + size: 133187 + - path: nodes/grace/79/StructureOptimization/node-meta.json + hash: md5 + md5: caa47d0d932c863b2c3c52055cd27fdc + size: 64 + - path: nodes/grace/79/StructureOptimization/plots.csv + hash: md5 + md5: 42c43c65f0f88b4299ccd6abe006c7f7 + size: 1885 + initialize_LoadDataFile_6: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_6 + deps: + - path: dataset/Ru_Ni_dft_7.xyz + hash: md5 + md5: 77606dd404cce0d4058163756453e596 + size: 4628 + params: + params.yaml: + initialize_LoadDataFile_6: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_6/node-meta.json + hash: md5 + md5: b601858246376cb969d6d0a810cbde4c + size: 64 + grace_7_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_7_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_6/node-meta.json + hash: md5 + md5: b601858246376cb969d6d0a810cbde4c + size: 64 + params: + params.yaml: + grace_7_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/7/StructureOptimization/frames.traj + hash: md5 + md5: e05c8f59ddd3383692fe5eedf4f21be1 + size: 202497 + - path: nodes/grace/7/StructureOptimization/node-meta.json + hash: md5 + md5: 7f9bf93dc526c9a9cf13594ba584641e + size: 64 + - path: nodes/grace/7/StructureOptimization/plots.csv + hash: md5 + md5: 84e6824ea95322a9bf55fdddf2eb3922 + size: 3170 + initialize_LoadDataFile_71: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_71 + deps: + - path: dataset/Ru_Ni_dft_80.xyz + hash: md5 + md5: a93637b3f462f50bfbfd0d5488201c74 + size: 4835 + params: + params.yaml: + initialize_LoadDataFile_71: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_71/node-meta.json + hash: md5 + md5: 17b181caed38e278a3e162692be862ba + size: 64 + grace_80_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_80_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_71/node-meta.json + hash: md5 + md5: 17b181caed38e278a3e162692be862ba + size: 64 + params: + params.yaml: + grace_80_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/80/StructureOptimization/frames.traj + hash: md5 + md5: 08580a6dbdaf54c9d038ba1d2f99f915 + size: 111395 + - path: nodes/grace/80/StructureOptimization/node-meta.json + hash: md5 + md5: 685b72d370f0899ef5c0c03ed46a7f3d + size: 64 + - path: nodes/grace/80/StructureOptimization/plots.csv + hash: md5 + md5: f05d44fed797796314082387832ddfc7 + size: 1811 + initialize_LoadDataFile_59: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_59 + deps: + - path: dataset/Ru_Ni_dft_81.xyz + hash: md5 + md5: e7c9375d67c650412646db0557566e47 + size: 4736 + params: + params.yaml: + initialize_LoadDataFile_59: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_59/node-meta.json + hash: md5 + md5: ca90ed4c5788c84b2a1ef0fbecaeae44 + size: 64 + grace_81_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_81_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_59/node-meta.json + hash: md5 + md5: ca90ed4c5788c84b2a1ef0fbecaeae44 + size: 64 + params: + params.yaml: + grace_81_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/81/StructureOptimization/frames.traj + hash: md5 + md5: ea9c5da63fcceaabe4e0197f2d3acad3 + size: 175514 + - path: nodes/grace/81/StructureOptimization/node-meta.json + hash: md5 + md5: cf4a544e8d3656e89b270aad294d6cfc + size: 64 + - path: nodes/grace/81/StructureOptimization/plots.csv + hash: md5 + md5: fa1cb3c67d40cdc5e979fac9e8a48096 + size: 2665 + initialize_LoadDataFile_58: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_58 + deps: + - path: dataset/Ru_Ni_dft_82.xyz + hash: md5 + md5: 23b5886ceb5d7b71ede11186e087c18b + size: 4728 + params: + params.yaml: + initialize_LoadDataFile_58: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_58/node-meta.json + hash: md5 + md5: b0c320afa96a8dc4c95a5f579c3acc8f + size: 64 + grace_82_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_82_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_58/node-meta.json + hash: md5 + md5: b0c320afa96a8dc4c95a5f579c3acc8f + size: 64 + params: + params.yaml: + grace_82_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/82/StructureOptimization/frames.traj + hash: md5 + md5: d253128d2c89ba51fb5ebefb63e4cc0b + size: 133869 + - path: nodes/grace/82/StructureOptimization/node-meta.json + hash: md5 + md5: 73e1c0085732f53673bb8c32c84b8b2b + size: 64 + - path: nodes/grace/82/StructureOptimization/plots.csv + hash: md5 + md5: bbb2a0920104c45110ca93ca54fe66d4 + size: 1976 + initialize_LoadDataFile_77: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_77 + deps: + - path: dataset/Ru_Ni_dft_83.xyz + hash: md5 + md5: bed10294a7f1ded79da1f06e042666a1 + size: 4622 + params: + params.yaml: + initialize_LoadDataFile_77: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_77/node-meta.json + hash: md5 + md5: ff44992c7654981bfbcce84d817bcbf5 + size: 64 + grace_83_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_83_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_77/node-meta.json + hash: md5 + md5: ff44992c7654981bfbcce84d817bcbf5 + size: 64 + params: + params.yaml: + grace_83_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/83/StructureOptimization/frames.traj + hash: md5 + md5: 4b223c4b1060f2cfea8411443d3f8950 + size: 104796 + - path: nodes/grace/83/StructureOptimization/node-meta.json + hash: md5 + md5: 4bb6d764be8c80e97a3323d74da59f9c + size: 64 + - path: nodes/grace/83/StructureOptimization/plots.csv + hash: md5 + md5: ed64d3a83610084ee5838006f04d215c + size: 1765 + initialize_LoadDataFile_86: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_86 + deps: + - path: dataset/Ru_Ni_dft_84.xyz + hash: md5 + md5: 5580a91f36afc460b4931f02ea4925e7 + size: 4835 + params: + params.yaml: + initialize_LoadDataFile_86: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_86/node-meta.json + hash: md5 + md5: 7f49814d13a4876151e2efa8d8be9dc6 + size: 64 + grace_84_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_84_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_86/node-meta.json + hash: md5 + md5: 7f49814d13a4876151e2efa8d8be9dc6 + size: 64 + params: + params.yaml: + grace_84_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/84/StructureOptimization/frames.traj + hash: md5 + md5: 60bc210e3c2f93448eba06f0d06ec3ed + size: 391340 + - path: nodes/grace/84/StructureOptimization/node-meta.json + hash: md5 + md5: b504211a5726a0189d92aa5d1dcadaba + size: 64 + - path: nodes/grace/84/StructureOptimization/plots.csv + hash: md5 + md5: f59317954be6b5a7165e87d7d6cf0dc3 + size: 6131 + initialize_LoadDataFile_100: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_100 + deps: + - path: dataset/Ru_Ni_dft_85.xyz + hash: md5 + md5: 9265804423ee4f76ac354b2da9714f0e + size: 4638 + params: + params.yaml: + initialize_LoadDataFile_100: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_100/node-meta.json + hash: md5 + md5: 39a481d394c882afbf5794045908643a + size: 64 + grace_85_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_85_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_100/node-meta.json + hash: md5 + md5: 39a481d394c882afbf5794045908643a + size: 64 + params: + params.yaml: + grace_85_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/85/StructureOptimization/frames.traj + hash: md5 + md5: df507378a2fb0691ae16b6d10f381c61 + size: 169856 + - path: nodes/grace/85/StructureOptimization/node-meta.json + hash: md5 + md5: 9f9ac67b607805a42bcd39b75a2a7c65 + size: 64 + - path: nodes/grace/85/StructureOptimization/plots.csv + hash: md5 + md5: 499db8d1180e938bcdc23083fd4ca84d + size: 2622 + initialize_LoadDataFile_101: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_101 + deps: + - path: dataset/Ru_Ni_dft_86.xyz + hash: md5 + md5: 9bb6781a39eb967ea82656f32546c1d7 + size: 4411 + params: + params.yaml: + initialize_LoadDataFile_101: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_101/node-meta.json + hash: md5 + md5: 09296c2ca781ac51988898c7704ca023 + size: 64 + grace_86_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_86_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_101/node-meta.json + hash: md5 + md5: 09296c2ca781ac51988898c7704ca023 + size: 64 + params: + params.yaml: + grace_86_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/86/StructureOptimization/frames.traj + hash: md5 + md5: a6de40ddf1b09ebbf4cdbc8518be3c97 + size: 98303 + - path: nodes/grace/86/StructureOptimization/node-meta.json + hash: md5 + md5: 5ac3b8c62bc98e5ccef0b824890da1a2 + size: 64 + - path: nodes/grace/86/StructureOptimization/plots.csv + hash: md5 + md5: 22fb4f4849d1fde1a0600dbe5c6b1b57 + size: 1703 + initialize_LoadDataFile_75: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_75 + deps: + - path: dataset/Ru_Ni_dft_87.xyz + hash: md5 + md5: 4512b1bd07b704c88e373d5c5e7eada5 + size: 4624 + params: + params.yaml: + initialize_LoadDataFile_75: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_75/node-meta.json + hash: md5 + md5: 69888c3653a9449ee0a83463ce21a379 + size: 64 + grace_87_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_87_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_75/node-meta.json + hash: md5 + md5: 69888c3653a9449ee0a83463ce21a379 + size: 64 + params: + params.yaml: + grace_87_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/87/StructureOptimization/frames.traj + hash: md5 + md5: b49c09cc887f8193650dc697efb0c1ad + size: 301538 + - path: nodes/grace/87/StructureOptimization/node-meta.json + hash: md5 + md5: ccae2c838a4fc56b307b4a0cd3e47afc + size: 64 + - path: nodes/grace/87/StructureOptimization/plots.csv + hash: md5 + md5: 354d21d3e6e35a89b3eb2b530a9e43e7 + size: 4874 + initialize_LoadDataFile_74: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_74 + deps: + - path: dataset/Ru_Ni_dft_88.xyz + hash: md5 + md5: 583e4352d313f902d485307ffbe2556a + size: 4726 + params: + params.yaml: + initialize_LoadDataFile_74: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_74/node-meta.json + hash: md5 + md5: 080677d17b7cb69b2d853ef4da05ae5e + size: 64 + grace_88_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_88_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_74/node-meta.json + hash: md5 + md5: 080677d17b7cb69b2d853ef4da05ae5e + size: 64 + params: + params.yaml: + grace_88_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/88/StructureOptimization/frames.traj + hash: md5 + md5: 4e1c93e06b68c08bc333fc48836b5ff0 + size: 126072 + - path: nodes/grace/88/StructureOptimization/node-meta.json + hash: md5 + md5: 9b5065617a143323b266d04dca9c5236 + size: 64 + - path: nodes/grace/88/StructureOptimization/plots.csv + hash: md5 + md5: 13f2059c94dae2be292260b362b5da20 + size: 1844 + initialize_LoadDataFile_57: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_57 + deps: + - path: dataset/Ru_Ni_dft_89.xyz + hash: md5 + md5: 59271445d76e367b256f2187633f559f + size: 4729 + params: + params.yaml: + initialize_LoadDataFile_57: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_57/node-meta.json + hash: md5 + md5: 41a14d3cddb5e3e84ecdf948ef1cec20 + size: 64 + grace_89_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_89_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_57/node-meta.json + hash: md5 + md5: 41a14d3cddb5e3e84ecdf948ef1cec20 + size: 64 + params: + params.yaml: + grace_89_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/89/StructureOptimization/frames.traj + hash: md5 + md5: b322517979ce7207590896fa23acd30c + size: 88668 + - path: nodes/grace/89/StructureOptimization/node-meta.json + hash: md5 + md5: 97bab5ef80eb9368945cb2bafae54025 + size: 64 + - path: nodes/grace/89/StructureOptimization/plots.csv + hash: md5 + md5: 182908ecf515f71c7a4a3d6d46e69553 + size: 1454 + initialize_LoadDataFile_7: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_7 + deps: + - path: dataset/Ru_Ni_dft_8.xyz + hash: md5 + md5: 5d760f298b3bbe419b78fbd1b7584d31 + size: 4519 + params: + params.yaml: + initialize_LoadDataFile_7: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_7/node-meta.json + hash: md5 + md5: bda84ef1fb91a9781f0c6da40adff34d + size: 64 + grace_8_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_8_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_7/node-meta.json + hash: md5 + md5: bda84ef1fb91a9781f0c6da40adff34d + size: 64 + params: + params.yaml: + grace_8_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/8/StructureOptimization/frames.traj + hash: md5 + md5: 818b99e3678854c91670007e83846c19 + size: 102826 + - path: nodes/grace/8/StructureOptimization/node-meta.json + hash: md5 + md5: 20822cbe2d2998df860482ef65d7f31d + size: 64 + - path: nodes/grace/8/StructureOptimization/plots.csv + hash: md5 + md5: 7158d6e98ba9d50b441dd53da4fd72ad + size: 1756 + initialize_LoadDataFile_117: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_117 + deps: + - path: dataset/Ru_Ni_dft_90.xyz + hash: md5 + md5: 986b0642f95834b32293570253747201 + size: 4739 + params: + params.yaml: + initialize_LoadDataFile_117: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_117/node-meta.json + hash: md5 + md5: 03f5392232f7719769b9438873ea64ec + size: 64 + grace_90_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_90_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_117/node-meta.json + hash: md5 + md5: 03f5392232f7719769b9438873ea64ec + size: 64 + params: + params.yaml: + grace_90_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/90/StructureOptimization/frames.traj + hash: md5 + md5: 8c7702de054f7d8b51a0a6d92d32dceb + size: 149586 + - path: nodes/grace/90/StructureOptimization/node-meta.json + hash: md5 + md5: 5c2caa601ba6e5ed98e97ed5f6952b90 + size: 64 + - path: nodes/grace/90/StructureOptimization/plots.csv + hash: md5 + md5: 1a789ed54de21ea505ec54c2474450b7 + size: 2239 + initialize_LoadDataFile_79: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_79 + deps: + - path: dataset/Ru_Ni_dft_91.xyz + hash: md5 + md5: 9470d58ff34de8781e53ce2dddc82fc9 + size: 4934 + params: + params.yaml: + initialize_LoadDataFile_79: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_79/node-meta.json + hash: md5 + md5: c650b877f61fc8933be8249e987c45d9 + size: 64 + grace_91_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_91_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_79/node-meta.json + hash: md5 + md5: c650b877f61fc8933be8249e987c45d9 + size: 64 + params: + params.yaml: + grace_91_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/91/StructureOptimization/frames.traj + hash: md5 + md5: 0a32d268ee27449701ee4abce41f04f7 + size: 194592 + - path: nodes/grace/91/StructureOptimization/node-meta.json + hash: md5 + md5: e53769032c4de724042a751eb7a41b7e + size: 64 + - path: nodes/grace/91/StructureOptimization/plots.csv + hash: md5 + md5: 27a23dfcc76b9713fdd4b716981219d6 + size: 2880 + initialize_LoadDataFile_78: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_78 + deps: + - path: dataset/Ru_Ni_dft_92.xyz + hash: md5 + md5: d5c111d6e3d78c9c9c9c1d141b91c8de + size: 4843 + params: + params.yaml: + initialize_LoadDataFile_78: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_78/node-meta.json + hash: md5 + md5: 22206988c79dec0bf8ea272f414c61cb + size: 64 + grace_92_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_92_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_78/node-meta.json + hash: md5 + md5: 22206988c79dec0bf8ea272f414c61cb + size: 64 + params: + params.yaml: + grace_92_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/92/StructureOptimization/frames.traj + hash: md5 + md5: 48e1c509e3164e14d817a829295e5b7a + size: 363041 + - path: nodes/grace/92/StructureOptimization/node-meta.json + hash: md5 + md5: 98a8c3a9343e1e7a5de05318fd740ed6 + size: 64 + - path: nodes/grace/92/StructureOptimization/plots.csv + hash: md5 + md5: 5fe4f24ada9437a883353d35d0079688 + size: 5655 + initialize_LoadDataFile_69: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_69 + deps: + - path: dataset/Ru_Ni_dft_93.xyz + hash: md5 + md5: fc56ec42b2e8e447c5c0314cfb5128c4 + size: 4532 + params: + params.yaml: + initialize_LoadDataFile_69: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_69/node-meta.json + hash: md5 + md5: c5f0ed3c758883cdd65d2948a46ae9c7 + size: 64 + grace_93_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_93_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_69/node-meta.json + hash: md5 + md5: c5f0ed3c758883cdd65d2948a46ae9c7 + size: 64 + params: + params.yaml: + grace_93_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/93/StructureOptimization/frames.traj + hash: md5 + md5: 69a422bd8f4e3e5cad38cc58a285d5eb + size: 103100 + - path: nodes/grace/93/StructureOptimization/node-meta.json + hash: md5 + md5: 7de693536dd370dd54a3020335f8d0fc + size: 64 + - path: nodes/grace/93/StructureOptimization/plots.csv + hash: md5 + md5: ad0a8b00f4c6db8bbdeccc4e5c811594 + size: 1764 + initialize_LoadDataFile_107: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_107 + deps: + - path: dataset/Ru_Ni_dft_94.xyz + hash: md5 + md5: 8e290353d5fd4185d4d649b55b8558ee + size: 4623 + params: + params.yaml: + initialize_LoadDataFile_107: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_107/node-meta.json + hash: md5 + md5: b1516e1fdd8f06d5c6ba358b5cac6c63 + size: 64 + grace_94_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_94_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_107/node-meta.json + hash: md5 + md5: b1516e1fdd8f06d5c6ba358b5cac6c63 + size: 64 + params: + params.yaml: + grace_94_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/94/StructureOptimization/frames.traj + hash: md5 + md5: e5c8cc8fbf926d88fdb4495f3d1443e9 + size: 167070 + - path: nodes/grace/94/StructureOptimization/node-meta.json + hash: md5 + md5: 91e8a3b9ab6e0fd8c21a6607e507e7e8 + size: 64 + - path: nodes/grace/94/StructureOptimization/plots.csv + hash: md5 + md5: 29a1bc680d432dc99fa5d007d3d49f83 + size: 2590 + initialize_LoadDataFile_102: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_102 + deps: + - path: dataset/Ru_Ni_dft_95.xyz + hash: md5 + md5: e481a62963c82af5041c0d8e615fbc44 + size: 4518 + params: + params.yaml: + initialize_LoadDataFile_102: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_102/node-meta.json + hash: md5 + md5: 6761fd70fdaf6e2addda81e18fb5c328 + size: 64 + grace_95_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_95_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_102/node-meta.json + hash: md5 + md5: 6761fd70fdaf6e2addda81e18fb5c328 + size: 64 + params: + params.yaml: + grace_95_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/95/StructureOptimization/frames.traj + hash: md5 + md5: 966b39748d8c4a2024d4aa1d13cfd46d + size: 139350 + - path: nodes/grace/95/StructureOptimization/node-meta.json + hash: md5 + md5: 2246203cf9105066f80c82209d6b2e0d + size: 64 + - path: nodes/grace/95/StructureOptimization/plots.csv + hash: md5 + md5: 0dde4f8067bc1bc3c11e959fb674630f + size: 2148 + initialize_LoadDataFile_119: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_119 + deps: + - path: dataset/Ru_Ni_dft_96.xyz + hash: md5 + md5: 9de1667f2ba485a004ee4e8c9d91bc9e + size: 4528 + params: + params.yaml: + initialize_LoadDataFile_119: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_119/node-meta.json + hash: md5 + md5: b28fea85ebed5f1580ea3586bd0bac57 + size: 64 + grace_96_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_96_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_119/node-meta.json + hash: md5 + md5: b28fea85ebed5f1580ea3586bd0bac57 + size: 64 + params: + params.yaml: + grace_96_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/96/StructureOptimization/frames.traj + hash: md5 + md5: cf618a3ceb55cdfa4147a3d64cb1e627 + size: 88026 + - path: nodes/grace/96/StructureOptimization/node-meta.json + hash: md5 + md5: e1f4e5ea043d621ab203542fae563af6 + size: 64 + - path: nodes/grace/96/StructureOptimization/plots.csv + hash: md5 + md5: df30e820007ed74d38b6ef638e5335c4 + size: 1508 + initialize_LoadDataFile_81: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_81 + deps: + - path: dataset/Ru_Ni_dft_97.xyz + hash: md5 + md5: 307ee909c6b7aa15054b6214adb54f42 + size: 4741 + params: + params.yaml: + initialize_LoadDataFile_81: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_81/node-meta.json + hash: md5 + md5: 4bdac062b042b7c544673e7e6c4c9690 + size: 64 + grace_97_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_97_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_81/node-meta.json + hash: md5 + md5: 4bdac062b042b7c544673e7e6c4c9690 + size: 64 + params: + params.yaml: + grace_97_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/97/StructureOptimization/frames.traj + hash: md5 + md5: b4ab0eb195eb851326f4eb432dabc3c8 + size: 486194 + - path: nodes/grace/97/StructureOptimization/node-meta.json + hash: md5 + md5: f424fa14ad81b2a0c7e35482fadcfb93 + size: 64 + - path: nodes/grace/97/StructureOptimization/plots.csv + hash: md5 + md5: d9f0f8ed9370cf5a1b366ecb8b44cc88 + size: 7975 + initialize_LoadDataFile_193: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_193 + deps: + - path: dataset/Ru_Ni_dft_98.xyz + hash: md5 + md5: 72ba181bfd63292ad9ea3f75f66eb924 + size: 4945 + params: + params.yaml: + initialize_LoadDataFile_193: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_193/node-meta.json + hash: md5 + md5: be306263772fb2a6e1731cdfc4cf8611 + size: 64 + grace_98_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_98_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_193/node-meta.json + hash: md5 + md5: be306263772fb2a6e1731cdfc4cf8611 + size: 64 + params: + params.yaml: + grace_98_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/98/StructureOptimization/frames.traj + hash: md5 + md5: 04138b759ba534b1e73971395afbba2b + size: 138392 + - path: nodes/grace/98/StructureOptimization/node-meta.json + hash: md5 + md5: 7e9f4794b383e25de3feec88b74c1804 + size: 64 + - path: nodes/grace/98/StructureOptimization/plots.csv + hash: md5 + md5: 6bda198bbadf77cd9d806ef40b26f2e4 + size: 1974 + initialize_LoadDataFile_112: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_112 + deps: + - path: dataset/Ru_Ni_dft_99.xyz + hash: md5 + md5: 63fa5bb6c4cbf7b3918cc968df44c2e7 + size: 4838 + params: + params.yaml: + initialize_LoadDataFile_112: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_112/node-meta.json + hash: md5 + md5: d53835ac159f4d0ed728327b94dc54b5 + size: 64 + grace_99_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_99_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_112/node-meta.json + hash: md5 + md5: d53835ac159f4d0ed728327b94dc54b5 + size: 64 + params: + params.yaml: + grace_99_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/99/StructureOptimization/frames.traj + hash: md5 + md5: b9eeaf6f831025b7827c50302a595cca + size: 108823 + - path: nodes/grace/99/StructureOptimization/node-meta.json + hash: md5 + md5: 5780db4f5867e4d6440922f0d3a5a85a + size: 64 + - path: nodes/grace/99/StructureOptimization/plots.csv + hash: md5 + md5: d37fb1479742edcb0a9f6f374a3d358e + size: 1766 + initialize_LoadDataFile_8: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_8 + deps: + - path: dataset/Ru_Ni_dft_9.xyz + hash: md5 + md5: c2b1ea5e769e175010fad61a31f03fbf + size: 4525 + params: + params.yaml: + initialize_LoadDataFile_8: + start: 0 + step: 1 + stop: + outs: + - path: nodes/initialize/LoadDataFile_8/node-meta.json + hash: md5 + md5: e7316a29933b6dc4fd95445cdd300d2a + size: 64 + grace_9_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_9_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_8/node-meta.json + hash: md5 + md5: e7316a29933b6dc4fd95445cdd300d2a + size: 64 + params: + params.yaml: + grace_9_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 + outs: + - path: nodes/grace/9/StructureOptimization/frames.traj + hash: md5 + md5: a441ded25219f0a04de1bd54e09a11c7 + size: 102961 + - path: nodes/grace/9/StructureOptimization/node-meta.json + hash: md5 + md5: 7c5ce845970f4105dcecc7ae1fba5dbb + size: 64 + - path: nodes/grace/9/StructureOptimization/plots.csv + hash: md5 + md5: 51ef85134fe58304a74c9a979b57d2f1 + size: 1753 + mace_mpa0_0_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_0_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_51/node-meta.json + hash: md5 + md5: e2783053262237f046bce7d9d334d6eb + size: 64 + params: + params.yaml: + mace_mpa0_0_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/0/StructureOptimization/frames.traj + hash: md5 + md5: ae00815fe982a1f91a48488309437182 + size: 968 + - path: nodes/mace_mpa0/0/StructureOptimization/node-meta.json + hash: md5 + md5: 41f7bbc57536166f663d460fb088d09f + size: 64 + - path: nodes/mace_mpa0/0/StructureOptimization/plots.csv + hash: md5 + md5: ba2b5cac35d113bcf0dc41eebbffa1b5 + size: 42 + mace_mpa0_100_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_100_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_76/node-meta.json + hash: md5 + md5: 52b21e76acff6d0f393406081e808cfa + size: 64 + params: + params.yaml: + mace_mpa0_100_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/100/StructureOptimization/frames.traj + hash: md5 + md5: 0683e14eb30eae64f6e5064a291d379f + size: 125319 + - path: nodes/mace_mpa0/100/StructureOptimization/node-meta.json + hash: md5 + md5: 4a91cb70d705a83d5f3c404d16d59aa5 + size: 64 + - path: nodes/mace_mpa0/100/StructureOptimization/plots.csv + hash: md5 + md5: 48ba9e8bafc23c845b2d549f2a7af2fc + size: 1772 + mace_mpa0_101_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_101_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_80/node-meta.json + hash: md5 + md5: a88218267daf4f853e6c95343fdb9571 + size: 64 + params: + params.yaml: + mace_mpa0_101_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/101/StructureOptimization/frames.traj + hash: md5 + md5: a72f10be3b520704d7a93bc1c9d15c56 + size: 129530 + - path: nodes/mace_mpa0/101/StructureOptimization/node-meta.json + hash: md5 + md5: 70920dba9ddf582e156c69975793f0bf + size: 64 + - path: nodes/mace_mpa0/101/StructureOptimization/plots.csv + hash: md5 + md5: 3b87273c576482c5aa71976420c0bb06 + size: 1831 + mace_mpa0_102_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_102_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_96/node-meta.json + hash: md5 + md5: 401e75e30eef260e98b79715f27b2b46 + size: 64 + params: + params.yaml: + mace_mpa0_102_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/102/StructureOptimization/frames.traj + hash: md5 + md5: 0c9d44c8c8b179c8ae089b7f6e2ef34e + size: 88474 + - path: nodes/mace_mpa0/102/StructureOptimization/node-meta.json + hash: md5 + md5: f9fb84aebc8c41e2a8b49b689c6b5fc0 + size: 64 + - path: nodes/mace_mpa0/102/StructureOptimization/plots.csv + hash: md5 + md5: 7021d08e5810574823db3eb9d80b9a54 + size: 1425 + mace_mpa0_103_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_103_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_90/node-meta.json + hash: md5 + md5: 19c4256401a6dbcc7791114ce85833d9 + size: 64 + params: + params.yaml: + mace_mpa0_103_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/103/StructureOptimization/frames.traj + hash: md5 + md5: f597d35ad692997e8f9b24e03d467eb9 + size: 272560 + - path: nodes/mace_mpa0/103/StructureOptimization/node-meta.json + hash: md5 + md5: 306ee5007e003bc542ce503a1dc5876e + size: 64 + - path: nodes/mace_mpa0/103/StructureOptimization/plots.csv + hash: md5 + md5: 07aab7e51576a6934a037aef7f803639 + size: 4060 + mace_mpa0_104_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_104_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_61/node-meta.json + hash: md5 + md5: a4f842e3817e0f286dea65717a5af568 + size: 64 + params: + params.yaml: + mace_mpa0_104_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/104/StructureOptimization/frames.traj + hash: md5 + md5: 3abb9aeaa372cf5fec9af2c1b9e90827 + size: 435963 + - path: nodes/mace_mpa0/104/StructureOptimization/node-meta.json + hash: md5 + md5: b273592b103ad2b4e9fe8b5362cfc28d + size: 64 + - path: nodes/mace_mpa0/104/StructureOptimization/plots.csv + hash: md5 + md5: 13eb2fd249a16310192ec9e54db28502 + size: 6919 + mace_mpa0_105_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_105_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_89/node-meta.json + hash: md5 + md5: 430d9dcc446b394edfd87101fdb54dbb + size: 64 + params: + params.yaml: + mace_mpa0_105_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/105/StructureOptimization/frames.traj + hash: md5 + md5: d4016e7dd5fa5b018b7e0c508ba2702d + size: 61471 + - path: nodes/mace_mpa0/105/StructureOptimization/node-meta.json + hash: md5 + md5: cde05e6413ee5fe8cab9bcb838e18f93 + size: 64 + - path: nodes/mace_mpa0/105/StructureOptimization/plots.csv + hash: md5 + md5: 1466cddc820fc9472b6c5a0ca398398d + size: 1021 + mace_mpa0_106_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_106_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_108/node-meta.json + hash: md5 + md5: b521a28d0c6daf00d6f28fa48f2817e0 + size: 64 + params: + params.yaml: + mace_mpa0_106_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/106/StructureOptimization/frames.traj + hash: md5 + md5: e992a8e6bed0cbf2676d09a825cf7751 + size: 206934 + - path: nodes/mace_mpa0/106/StructureOptimization/node-meta.json + hash: md5 + md5: 6b5fbcd0cf227148e3d53768c1f48cc2 + size: 64 + - path: nodes/mace_mpa0/106/StructureOptimization/plots.csv + hash: md5 + md5: bc8e1d3c7208396d184068211dc80b88 + size: 3146 + mace_mpa0_107_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_107_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_82/node-meta.json + hash: md5 + md5: 3e854b7c3c88b13899aa0d28f3f938b0 + size: 64 + params: + params.yaml: + mace_mpa0_107_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/107/StructureOptimization/frames.traj + hash: md5 + md5: 725c39b9caadceb4e6f6df55faadb2d0 + size: 114987 + - path: nodes/mace_mpa0/107/StructureOptimization/node-meta.json + hash: md5 + md5: 6b9b5f5fcecb8132aa34a2b6d007c3fe + size: 64 + - path: nodes/mace_mpa0/107/StructureOptimization/plots.csv + hash: md5 + md5: 162b59040385c76f7de7d5c0be55b66e + size: 1600 + mace_mpa0_108_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_108_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_131/node-meta.json + hash: md5 + md5: 3e25a1507f1f90ad2fb3db728c5c5a83 + size: 64 + params: + params.yaml: + mace_mpa0_108_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/108/StructureOptimization/frames.traj + hash: md5 + md5: 2bb884ca38c33c8e74533a194d576ab4 + size: 159183 + - path: nodes/mace_mpa0/108/StructureOptimization/node-meta.json + hash: md5 + md5: 1ba0712b36ad05d4b8f72deaefe94cc4 + size: 64 + - path: nodes/mace_mpa0/108/StructureOptimization/plots.csv + hash: md5 + md5: fb1085983f759de57315a674b87a0044 + size: 2319 + mace_mpa0_109_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_109_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_104/node-meta.json + hash: md5 + md5: c80f072fb76cd3f8e524f8db077e2ad0 + size: 64 + params: + params.yaml: + mace_mpa0_109_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/109/StructureOptimization/frames.traj + hash: md5 + md5: f8bdd3fb0de796f82ad0432fdfe2c4ca + size: 148739 + - path: nodes/mace_mpa0/109/StructureOptimization/node-meta.json + hash: md5 + md5: 85362f3156dd23a16ef44cb054792e79 + size: 64 + - path: nodes/mace_mpa0/109/StructureOptimization/plots.csv + hash: md5 + md5: d2beb71ca775bc9060eeecb5ddfecc4c + size: 2151 + mace_mpa0_10_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_10_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_9/node-meta.json + hash: md5 + md5: bafbbf0f078d6fd7751b804dd9415839 + size: 64 + params: + params.yaml: + mace_mpa0_10_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/10/StructureOptimization/frames.traj + hash: md5 + md5: a1231f3c2f5378fb66fe9bb518d2e034 + size: 89944 + - path: nodes/mace_mpa0/10/StructureOptimization/node-meta.json + hash: md5 + md5: 49f941a572f004983b4537541900b19f + size: 64 + - path: nodes/mace_mpa0/10/StructureOptimization/plots.csv + hash: md5 + md5: d3b11552c8570a6a993bac80916c684b + size: 1442 + mace_mpa0_110_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_110_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_91/node-meta.json + hash: md5 + md5: e790d479bebbdfea27e21c73367fdd66 + size: 64 + params: + params.yaml: + mace_mpa0_110_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/110/StructureOptimization/frames.traj + hash: md5 + md5: b6314aa9cfd6012a9d8062bfa920b3e6 + size: 457367 + - path: nodes/mace_mpa0/110/StructureOptimization/node-meta.json + hash: md5 + md5: 455b2517aa18452d63551169db4ab5dc + size: 64 + - path: nodes/mace_mpa0/110/StructureOptimization/plots.csv + hash: md5 + md5: ba2c0fd343b4b1b1770b71992a09074a + size: 6965 + mace_mpa0_111_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_111_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_84/node-meta.json + hash: md5 + md5: ab40bfcc2ea2a73bfd85109de403027e + size: 64 + params: + params.yaml: + mace_mpa0_111_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/111/StructureOptimization/frames.traj + hash: md5 + md5: 71d6e29092b89ba9ff48273ffdc0886b + size: 995 + - path: nodes/mace_mpa0/111/StructureOptimization/node-meta.json + hash: md5 + md5: d30a4ce7b654fecaa3a508e6d8b05dac + size: 64 + - path: nodes/mace_mpa0/111/StructureOptimization/plots.csv + hash: md5 + md5: e1e341ced324cb2efbaaa5dfc5081b17 + size: 52 + mace_mpa0_112_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_112_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_95/node-meta.json + hash: md5 + md5: 4e2bffb3f08311315a5acf44fbe5a8dd + size: 64 + params: + params.yaml: + mace_mpa0_112_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/112/StructureOptimization/frames.traj + hash: md5 + md5: c796eb55ae23c5439a836dfb9c2ea782 + size: 137559 + - path: nodes/mace_mpa0/112/StructureOptimization/node-meta.json + hash: md5 + md5: 68120f543af47d0995c30868c73b8b69 + size: 64 + - path: nodes/mace_mpa0/112/StructureOptimization/plots.csv + hash: md5 + md5: 71fe1a68c0862d8c818424ab11de51bb + size: 1383 + mace_mpa0_113_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_113_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_103/node-meta.json + hash: md5 + md5: d297f0c211474c9fe80ebc0c9941a751 + size: 64 + params: + params.yaml: + mace_mpa0_113_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/113/StructureOptimization/frames.traj + hash: md5 + md5: fc62032f327fcd086e3c0db4c556f5d7 + size: 237893 + - path: nodes/mace_mpa0/113/StructureOptimization/node-meta.json + hash: md5 + md5: 3bd3941d52b6c6a1c2b409c651be469e + size: 64 + - path: nodes/mace_mpa0/113/StructureOptimization/plots.csv + hash: md5 + md5: e00db481ececf6713207334fa22c8c52 + size: 2153 + mace_mpa0_114_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_114_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_92/node-meta.json + hash: md5 + md5: f1869d908fbf09b89d17339ff142235d + size: 64 + params: + params.yaml: + mace_mpa0_114_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/114/StructureOptimization/frames.traj + hash: md5 + md5: 9f31602319d2d99ed25a6c7f6365d716 + size: 593997 + - path: nodes/mace_mpa0/114/StructureOptimization/node-meta.json + hash: md5 + md5: c81bec9a0ad073bd0c6e6baa733b76e8 + size: 64 + - path: nodes/mace_mpa0/114/StructureOptimization/plots.csv + hash: md5 + md5: 1d2cba00ded9bd7e873c3976a6dffceb + size: 5542 + mace_mpa0_115_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_115_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_106/node-meta.json + hash: md5 + md5: f7814f0eb8bcec493607e1ad1eb7c9ed + size: 64 + params: + params.yaml: + mace_mpa0_115_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/115/StructureOptimization/frames.traj + hash: md5 + md5: 1bc637b7c2af0c3bf38ed0dcd7b7529e + size: 424240 + - path: nodes/mace_mpa0/115/StructureOptimization/node-meta.json + hash: md5 + md5: 65ec49ef2e7a61a96b8fb866265514d1 + size: 64 + - path: nodes/mace_mpa0/115/StructureOptimization/plots.csv + hash: md5 + md5: 5fe290f5b7d06ebdf74302bf83310116 + size: 3994 + mace_mpa0_116_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_116_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_129/node-meta.json + hash: md5 + md5: 641ae7e567e1f38b93f67a1fd5bdd09d + size: 64 + params: + params.yaml: + mace_mpa0_116_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/116/StructureOptimization/frames.traj + hash: md5 + md5: f3aab4954920303a1db8cf26c42bf704 + size: 714952 + - path: nodes/mace_mpa0/116/StructureOptimization/node-meta.json + hash: md5 + md5: dd2c13da99b196c2d0fca8a03b4674af + size: 64 + - path: nodes/mace_mpa0/116/StructureOptimization/plots.csv + hash: md5 + md5: 20bcb8b66457c1b510e48cee97f463c9 + size: 6766 + mace_mpa0_117_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_117_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_205/node-meta.json + hash: md5 + md5: 39571e6f2c99555eebbf90e055a7296a + size: 64 + params: + params.yaml: + mace_mpa0_117_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/117/StructureOptimization/frames.traj + hash: md5 + md5: d598a7c98e7f27a8b7183e1c478e4822 + size: 397736 + - path: nodes/mace_mpa0/117/StructureOptimization/node-meta.json + hash: md5 + md5: 7197624f5637c51196558d73f33e4dfc + size: 64 + - path: nodes/mace_mpa0/117/StructureOptimization/plots.csv + hash: md5 + md5: 9d98ae88c9b0a8dda8ea94b85f272a61 + size: 3658 + mace_mpa0_118_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_118_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_113/node-meta.json + hash: md5 + md5: bad3e3c9beb540649a13c7d37e87225d + size: 64 + params: + params.yaml: + mace_mpa0_118_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/118/StructureOptimization/frames.traj + hash: md5 + md5: 151ed355a70358a61b71c1cddb4acc37 + size: 298578 + - path: nodes/mace_mpa0/118/StructureOptimization/node-meta.json + hash: md5 + md5: 0f1d84d966012baf3f5bce36af7ecfce + size: 64 + - path: nodes/mace_mpa0/118/StructureOptimization/plots.csv + hash: md5 + md5: 648f122207648f77f421854bd0c31b53 + size: 2731 + mace_mpa0_119_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_119_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_135/node-meta.json + hash: md5 + md5: 9246ae1973fd9d9ce36d74cfffa22180 + size: 64 + params: + params.yaml: + mace_mpa0_119_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/119/StructureOptimization/frames.traj + hash: md5 + md5: 29c7dc86a05075a0c5e573ea7a413944 + size: 274820 + - path: nodes/mace_mpa0/119/StructureOptimization/node-meta.json + hash: md5 + md5: 15a8ff568b9897950dd2a93d57e91620 + size: 64 + - path: nodes/mace_mpa0/119/StructureOptimization/plots.csv + hash: md5 + md5: 65857b1e026208293f693d810bb401ce + size: 2507 + mace_mpa0_11_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_11_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_10/node-meta.json + hash: md5 + md5: c3970f4d9590cfbf83dfec606a1cc6d0 + size: 64 + params: + params.yaml: + mace_mpa0_11_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/11/StructureOptimization/frames.traj + hash: md5 + md5: d25f660d37cfbf9f9139b473801b129c + size: 403197 + - path: nodes/mace_mpa0/11/StructureOptimization/node-meta.json + hash: md5 + md5: 69acd0aad2eb80fa34f1410f0d1e803f + size: 64 + - path: nodes/mace_mpa0/11/StructureOptimization/plots.csv + hash: md5 + md5: bb878c50b6fbb3e6a47155c353e83f97 + size: 6393 + mace_mpa0_120_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_120_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_118/node-meta.json + hash: md5 + md5: a7b5916c0464601f360350b47d87215d + size: 64 + params: + params.yaml: + mace_mpa0_120_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/120/StructureOptimization/frames.traj + hash: md5 + md5: af0f57b24fc27971b4cb31f824e929c3 + size: 224350 + - path: nodes/mace_mpa0/120/StructureOptimization/node-meta.json + hash: md5 + md5: b4f437ab587cd6d7a75d913fa0c7e5ce + size: 64 + - path: nodes/mace_mpa0/120/StructureOptimization/plots.csv + hash: md5 + md5: 5ab0e8fdb9036063ee225fa9710e4f1f + size: 2050 + mace_mpa0_121_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_121_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_127/node-meta.json + hash: md5 + md5: e94c85771d829530d5a072e8de7de42d + size: 64 + params: + params.yaml: + mace_mpa0_121_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/121/StructureOptimization/frames.traj + hash: md5 + md5: 4a47621e9ff2cc17b8f72bef46fc1999 + size: 511483 + - path: nodes/mace_mpa0/121/StructureOptimization/node-meta.json + hash: md5 + md5: b879018075c444709190fa5af6db1aed + size: 64 + - path: nodes/mace_mpa0/121/StructureOptimization/plots.csv + hash: md5 + md5: b17a9d8ebe0d35e8db830a9f5eb4a1b5 + size: 4768 + mace_mpa0_122_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_122_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_120/node-meta.json + hash: md5 + md5: 80c9b2e061dd8db3a5a31558efacb197 + size: 64 + params: + params.yaml: + mace_mpa0_122_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/122/StructureOptimization/frames.traj + hash: md5 + md5: 1e1cb890f9d23ca44622f1e3f773c8ef + size: 186884 + - path: nodes/mace_mpa0/122/StructureOptimization/node-meta.json + hash: md5 + md5: dea2f973c6643e95a5a5cb9d0ca70738 + size: 64 + - path: nodes/mace_mpa0/122/StructureOptimization/plots.csv + hash: md5 + md5: 5a448e7467d790d57fdba7353414e292 + size: 1708 + mace_mpa0_123_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_123_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_109/node-meta.json + hash: md5 + md5: 982ccbd5502d5e0464f3b43c736229f3 + size: 64 + params: + params.yaml: + mace_mpa0_123_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/123/StructureOptimization/frames.traj + hash: md5 + md5: a5c9cb514fbae1bdada5b7a51990006c + size: 212053 + - path: nodes/mace_mpa0/123/StructureOptimization/node-meta.json + hash: md5 + md5: dfa2b3a71d40d6793045101016f24306 + size: 64 + - path: nodes/mace_mpa0/123/StructureOptimization/plots.csv + hash: md5 + md5: 92157bf6d5014f329f924579fc637a61 + size: 1935 + mace_mpa0_124_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_124_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_134/node-meta.json + hash: md5 + md5: d5088303cd048aefbe88eab5d05ef9a4 + size: 64 + params: + params.yaml: + mace_mpa0_124_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/124/StructureOptimization/frames.traj + hash: md5 + md5: 755851f1a12553be7bb5d4054a6e68d7 + size: 701515 + - path: nodes/mace_mpa0/124/StructureOptimization/node-meta.json + hash: md5 + md5: 639b4609d6463fb8ffd9fc5703be0b27 + size: 64 + - path: nodes/mace_mpa0/124/StructureOptimization/plots.csv + hash: md5 + md5: 9176bf245b5ba2a7146ac3c865686b1b + size: 6627 + mace_mpa0_125_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_125_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_98/node-meta.json + hash: md5 + md5: c9f8a9673610fdf99747b1b84c7f9ea9 + size: 64 + params: + params.yaml: + mace_mpa0_125_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/125/StructureOptimization/frames.traj + hash: md5 + md5: bd2004a2c693e95776ba5056de6850fe + size: 404521 + - path: nodes/mace_mpa0/125/StructureOptimization/node-meta.json + hash: md5 + md5: d78f1d0d057e6f8fb53a32114b87d6ff + size: 64 + - path: nodes/mace_mpa0/125/StructureOptimization/plots.csv + hash: md5 + md5: b2eb02f8585deb03d0e427dd62c84264 + size: 3765 + mace_mpa0_126_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_126_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_174/node-meta.json + hash: md5 + md5: 7740ae12b0ba37c68fcc28e3a9f9f837 + size: 64 + params: + params.yaml: + mace_mpa0_126_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/126/StructureOptimization/frames.traj + hash: md5 + md5: 19128037c8e29e29e0d768bcebd8dd1f + size: 251831 + - path: nodes/mace_mpa0/126/StructureOptimization/node-meta.json + hash: md5 + md5: f29821f344b30bf3444e640bdcae7ef7 + size: 64 + - path: nodes/mace_mpa0/126/StructureOptimization/plots.csv + hash: md5 + md5: 11d11de53816ee56c35535c3173146cb + size: 2309 + mace_mpa0_127_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_127_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_116/node-meta.json + hash: md5 + md5: 01a1ddd13fbb489f0a953856c46e0579 + size: 64 + params: + params.yaml: + mace_mpa0_127_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/127/StructureOptimization/frames.traj + hash: md5 + md5: 6e162d05bd1e5e59de8d3f75f22d6074 + size: 214314 + - path: nodes/mace_mpa0/127/StructureOptimization/node-meta.json + hash: md5 + md5: 6c098d4a08b5c014605a618defa38a73 + size: 64 + - path: nodes/mace_mpa0/127/StructureOptimization/plots.csv + hash: md5 + md5: 304d3ac0724757b4f448119726bf8033 + size: 1945 + mace_mpa0_128_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_128_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_105/node-meta.json + hash: md5 + md5: 217bedd7d2d7bdd31518cc27781b6ca2 + size: 64 + params: + params.yaml: + mace_mpa0_128_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/128/StructureOptimization/frames.traj + hash: md5 + md5: c990151ce3ee644756d678a9dc87d85a + size: 363978 + - path: nodes/mace_mpa0/128/StructureOptimization/node-meta.json + hash: md5 + md5: 718d1238b6540287d5abcc4f58bde03e + size: 64 + - path: nodes/mace_mpa0/128/StructureOptimization/plots.csv + hash: md5 + md5: 57ef91a2d5fe720071ad49d5c9e12118 + size: 3300 + mace_mpa0_129_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_129_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_128/node-meta.json + hash: md5 + md5: f94cb1e9a5e53b7c6fd8f4270b89fc56 + size: 64 + params: + params.yaml: + mace_mpa0_129_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/129/StructureOptimization/frames.traj + hash: md5 + md5: 1011b12a28584ffb1c28e05ab5eeb7fe + size: 192542 + - path: nodes/mace_mpa0/129/StructureOptimization/node-meta.json + hash: md5 + md5: 522bb1684f391dd19837e41e7c45ffdc + size: 64 + - path: nodes/mace_mpa0/129/StructureOptimization/plots.csv + hash: md5 + md5: 6c223a14af43240461a8acb2c32f9cd1 + size: 1721 + mace_mpa0_12_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_12_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_11/node-meta.json + hash: md5 + md5: e6ec55aa0ed7c10689a7053979dbda38 + size: 64 + params: + params.yaml: + mace_mpa0_12_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/12/StructureOptimization/frames.traj + hash: md5 + md5: 262cefd9d1c59e44c08aef93200a6840 + size: 88492 + - path: nodes/mace_mpa0/12/StructureOptimization/node-meta.json + hash: md5 + md5: f8077772dd160a2f6d119bb8b9ebac3c + size: 64 + - path: nodes/mace_mpa0/12/StructureOptimization/plots.csv + hash: md5 + md5: 30ece32e22a9d463f0fc3ee60aba08b0 + size: 1427 + mace_mpa0_130_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_130_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_110/node-meta.json + hash: md5 + md5: 98c46479a43ab6cf6a8a00c569d2ae63 + size: 64 + params: + params.yaml: + mace_mpa0_130_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/130/StructureOptimization/frames.traj + hash: md5 + md5: 269b96971fba178f22a09f643e85d568 + size: 196164 + - path: nodes/mace_mpa0/130/StructureOptimization/node-meta.json + hash: md5 + md5: de6ef293d1964c85d863cd8e70f34f2d + size: 64 + - path: nodes/mace_mpa0/130/StructureOptimization/plots.csv + hash: md5 + md5: 62f277747917699375431b206c455f17 + size: 1743 + mace_mpa0_131_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_131_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_97/node-meta.json + hash: md5 + md5: 9a18828d0eb38a8a93bf458423029a73 + size: 64 + params: + params.yaml: + mace_mpa0_131_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/131/StructureOptimization/frames.traj + hash: md5 + md5: 785be9e317444c2ca7c3c6ec88d518f3 + size: 269257 + - path: nodes/mace_mpa0/131/StructureOptimization/node-meta.json + hash: md5 + md5: 3460c3083fa0958a1924aed70babbd1e + size: 64 + - path: nodes/mace_mpa0/131/StructureOptimization/plots.csv + hash: md5 + md5: d8c5f12be4364a951d73970156173bb0 + size: 2496 + mace_mpa0_132_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_132_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_137/node-meta.json + hash: md5 + md5: ecdacce2b862014c2a058a65b7d5995f + size: 64 + params: + params.yaml: + mace_mpa0_132_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/132/StructureOptimization/frames.traj + hash: md5 + md5: b6d3916bde340c0658cd7dfc753617c3 + size: 275946 + - path: nodes/mace_mpa0/132/StructureOptimization/node-meta.json + hash: md5 + md5: 0286d1e758841b92bce22ba5585c3f6e + size: 64 + - path: nodes/mace_mpa0/132/StructureOptimization/plots.csv + hash: md5 + md5: 8fb782a64e7fc627fd1589cfaf65b01e + size: 2561 + mace_mpa0_133_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_133_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_150/node-meta.json + hash: md5 + md5: 634cbb2a10fb9466927cede18139ffc0 + size: 64 + params: + params.yaml: + mace_mpa0_133_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/133/StructureOptimization/frames.traj + hash: md5 + md5: 2fd926c673cd051f93362b3caddd30e0 + size: 192504 + - path: nodes/mace_mpa0/133/StructureOptimization/node-meta.json + hash: md5 + md5: 2616cf235f347e954e1f1bbce62931ea + size: 64 + - path: nodes/mace_mpa0/133/StructureOptimization/plots.csv + hash: md5 + md5: 293c9de3c7368d785f0f9036dc3545b2 + size: 1713 + mace_mpa0_134_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_134_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_123/node-meta.json + hash: md5 + md5: 9a31f9d80f3233743c3786fb158ed841 + size: 64 + params: + params.yaml: + mace_mpa0_134_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/134/StructureOptimization/frames.traj + hash: md5 + md5: 3b7644eafcfe0378c3a8e22e2d960ab7 + size: 189048 + - path: nodes/mace_mpa0/134/StructureOptimization/node-meta.json + hash: md5 + md5: 9e84c2a8eea0488ccac51b87e369f114 + size: 64 + - path: nodes/mace_mpa0/134/StructureOptimization/plots.csv + hash: md5 + md5: 26966f963a9f9f8fac25943e26a2b06b + size: 1662 + mace_mpa0_135_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_135_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_122/node-meta.json + hash: md5 + md5: 2137589af8efddedbb4d9980f722de18 + size: 64 + params: + params.yaml: + mace_mpa0_135_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/135/StructureOptimization/frames.traj + hash: md5 + md5: 282c2e2b900d0af367cb02d46b62dc89 + size: 214275 + - path: nodes/mace_mpa0/135/StructureOptimization/node-meta.json + hash: md5 + md5: 4b9b35e7d1de56d4aaed1648093f6b53 + size: 64 + - path: nodes/mace_mpa0/135/StructureOptimization/plots.csv + hash: md5 + md5: 0a00cc290bb15b598defea1bb81a5987 + size: 1941 + mace_mpa0_136_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_136_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_121/node-meta.json + hash: md5 + md5: 1970e150b4af1b8968eb3bdaccba86ac + size: 64 + params: + params.yaml: + mace_mpa0_136_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/136/StructureOptimization/frames.traj + hash: md5 + md5: 462918563eb9ddd0079fae55be9521e4 + size: 235739 + - path: nodes/mace_mpa0/136/StructureOptimization/node-meta.json + hash: md5 + md5: 8db4492b2cfaf22d2d0a1265a2082cd8 + size: 64 + - path: nodes/mace_mpa0/136/StructureOptimization/plots.csv + hash: md5 + md5: a4a1a678cc1fc3c7d565f7a57b3b2684 + size: 2095 + mace_mpa0_137_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_137_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_115/node-meta.json + hash: md5 + md5: b2d1fbfdafd79a5683c6d0103ce6cd4f + size: 64 + params: + params.yaml: + mace_mpa0_137_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/137/StructureOptimization/frames.traj + hash: md5 + md5: 2148ee0d63693ff0544450ff9bfe43de + size: 183947 + - path: nodes/mace_mpa0/137/StructureOptimization/node-meta.json + hash: md5 + md5: 60ccba93fcb9a533b8f5a7ba334d6e11 + size: 64 + - path: nodes/mace_mpa0/137/StructureOptimization/plots.csv + hash: md5 + md5: 8fbfc9f062b77a3c52dfd1534e699566 + size: 1625 + mace_mpa0_138_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_138_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_114/node-meta.json + hash: md5 + md5: c7295d2f3acae004bacc4177bc8d7f3b + size: 64 + params: + params.yaml: + mace_mpa0_138_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/138/StructureOptimization/frames.traj + hash: md5 + md5: 36aaed34ecaf5641dd5ec174c2fbb39a + size: 136458 + - path: nodes/mace_mpa0/138/StructureOptimization/node-meta.json + hash: md5 + md5: 1e4e58709571b84462ac65ca34705fa9 + size: 64 + - path: nodes/mace_mpa0/138/StructureOptimization/plots.csv + hash: md5 + md5: 2cca0c8a847e044667b6311902b2e4e0 + size: 1351 + mace_mpa0_139_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_139_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_156/node-meta.json + hash: md5 + md5: 053955bef5f9dd8c130b873f65820c92 + size: 64 + params: + params.yaml: + mace_mpa0_139_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/139/StructureOptimization/frames.traj + hash: md5 + md5: d50617efe03f361a31ac4e3971bcec7f + size: 215381 + - path: nodes/mace_mpa0/139/StructureOptimization/node-meta.json + hash: md5 + md5: 1db274078cfd08ac7a7e6b3a33fe0195 + size: 64 + - path: nodes/mace_mpa0/139/StructureOptimization/plots.csv + hash: md5 + md5: ef0497080c9a695f8ce8336ac2142338 + size: 1979 + mace_mpa0_13_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_13_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_13/node-meta.json + hash: md5 + md5: b8f4c3e55e3b0e3120edc5e5ce29bb51 + size: 64 + params: + params.yaml: + mace_mpa0_13_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/13/StructureOptimization/frames.traj + hash: md5 + md5: b00616826022ac6eef5d0dc3f212ba3b + size: 129526 + - path: nodes/mace_mpa0/13/StructureOptimization/node-meta.json + hash: md5 + md5: 35d5fddfcad5692c3f933a3b9f9e2a85 + size: 64 + - path: nodes/mace_mpa0/13/StructureOptimization/plots.csv + hash: md5 + md5: 9ce36a639bf4f7bb9ebd9e93b8b389ab + size: 1835 + mace_mpa0_140_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_140_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_111/node-meta.json + hash: md5 + md5: 3f20b24ba7123b5d4e06ba61e1d7fe07 + size: 64 + params: + params.yaml: + mace_mpa0_140_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/140/StructureOptimization/frames.traj + hash: md5 + md5: 9d0ac25b442160a2eb2e0249540e3999 + size: 189411 + - path: nodes/mace_mpa0/140/StructureOptimization/node-meta.json + hash: md5 + md5: 2c6d9f63708bc44688312315b2dd5dd9 + size: 64 + - path: nodes/mace_mpa0/140/StructureOptimization/plots.csv + hash: md5 + md5: a41588ef5c5b15febcaf73062621db80 + size: 1676 + mace_mpa0_141_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_141_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_143/node-meta.json + hash: md5 + md5: 3752b23a821eb63e4367a8db931bf6e2 + size: 64 + params: + params.yaml: + mace_mpa0_141_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/141/StructureOptimization/frames.traj + hash: md5 + md5: f34c6f9ae6b3ae56c1b5fed78930c712 + size: 194514 + - path: nodes/mace_mpa0/141/StructureOptimization/node-meta.json + hash: md5 + md5: 9423fd7577206354be994f793c1df881 + size: 64 + - path: nodes/mace_mpa0/141/StructureOptimization/plots.csv + hash: md5 + md5: c0809abadb62632bae339abc5b385ac0 + size: 1715 + mace_mpa0_142_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_142_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_172/node-meta.json + hash: md5 + md5: bff78b753d6614dfd87d8b02aa8c97d5 + size: 64 + params: + params.yaml: + mace_mpa0_142_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/142/StructureOptimization/frames.traj + hash: md5 + md5: b704e0972427ff444ecdb137416e4e1a + size: 268273 + - path: nodes/mace_mpa0/142/StructureOptimization/node-meta.json + hash: md5 + md5: 74f55cd4e1c74cfe8ffa4029084c3991 + size: 64 + - path: nodes/mace_mpa0/142/StructureOptimization/plots.csv + hash: md5 + md5: 1b1f4d8ace6d23d2325a4d95155da4ba + size: 2466 + mace_mpa0_143_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_143_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_136/node-meta.json + hash: md5 + md5: 69248612ad13826e945f20e8cf1393f5 + size: 64 + params: + params.yaml: + mace_mpa0_143_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/143/StructureOptimization/frames.traj + hash: md5 + md5: 7876d926d383bedb00057fc669b4e652 + size: 693558 + - path: nodes/mace_mpa0/143/StructureOptimization/node-meta.json + hash: md5 + md5: 45f6701716a1fbbff1b09478f1cb519f + size: 64 + - path: nodes/mace_mpa0/143/StructureOptimization/plots.csv + hash: md5 + md5: ab0c8cb174e3033273a7ebaf8330b714 + size: 6670 + mace_mpa0_144_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_144_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_144/node-meta.json + hash: md5 + md5: 4b3c1edfdea13232fceb3fc50f8debcf + size: 64 + params: + params.yaml: + mace_mpa0_144_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/144/StructureOptimization/frames.traj + hash: md5 + md5: cfb7787b3b3949d79180944ae87ddd33 + size: 193985 + - path: nodes/mace_mpa0/144/StructureOptimization/node-meta.json + hash: md5 + md5: 98de9316d9615cb7e8d511f64524cf91 + size: 64 + - path: nodes/mace_mpa0/144/StructureOptimization/plots.csv + hash: md5 + md5: 0b72db1a0f19de58151a51e3f659f820 + size: 1733 + mace_mpa0_145_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_145_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_146/node-meta.json + hash: md5 + md5: 5acd4f24a7b8460cd89bf947bd5953e3 + size: 64 + params: + params.yaml: + mace_mpa0_145_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/145/StructureOptimization/frames.traj + hash: md5 + md5: 8e5f0a983d5436c96928e37d186f2a72 + size: 353106 + - path: nodes/mace_mpa0/145/StructureOptimization/node-meta.json + hash: md5 + md5: 9060c66015c3940910086f6cc203a305 + size: 64 + - path: nodes/mace_mpa0/145/StructureOptimization/plots.csv + hash: md5 + md5: b9ea6f79811a0124e9c86df0093517f4 + size: 3266 + mace_mpa0_146_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_146_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_125/node-meta.json + hash: md5 + md5: 6b9f1305962b91ed8902e8cb21b198fc + size: 64 + params: + params.yaml: + mace_mpa0_146_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/146/StructureOptimization/frames.traj + hash: md5 + md5: 496044a5a6a4452851fb0f1f6464adbf + size: 141308 + - path: nodes/mace_mpa0/146/StructureOptimization/node-meta.json + hash: md5 + md5: 3d621b8e8035a5c301998969b5fe7cd6 + size: 64 + - path: nodes/mace_mpa0/146/StructureOptimization/plots.csv + hash: md5 + md5: b27c2b27dbdfd8a27fbf780e8c6a4b4e + size: 1371 + mace_mpa0_147_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_147_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_126/node-meta.json + hash: md5 + md5: 85876f0ee3a0b69de651b9778a63de49 + size: 64 + params: + params.yaml: + mace_mpa0_147_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/147/StructureOptimization/frames.traj + hash: md5 + md5: 83f1ab1bd8d53fd92da44f656feeb1b5 + size: 598102 + - path: nodes/mace_mpa0/147/StructureOptimization/node-meta.json + hash: md5 + md5: 9fb6bca86ef805028be76d1ea1bbda8e + size: 64 + - path: nodes/mace_mpa0/147/StructureOptimization/plots.csv + hash: md5 + md5: 076134b73c9c0d7f25bb6a9da3bb9c8a + size: 5705 + mace_mpa0_148_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_148_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_124/node-meta.json + hash: md5 + md5: ed1b5548a48614828674a6a0ee483c87 + size: 64 + params: + params.yaml: + mace_mpa0_148_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/148/StructureOptimization/frames.traj + hash: md5 + md5: a7e0242722a576efd092f0ed718b56be + size: 264037 + - path: nodes/mace_mpa0/148/StructureOptimization/node-meta.json + hash: md5 + md5: db859e3e5da7dc81370319faa37875fc + size: 64 + - path: nodes/mace_mpa0/148/StructureOptimization/plots.csv + hash: md5 + md5: d974f9522d09f72464b61f5c0347b97c + size: 2391 + mace_mpa0_149_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_149_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_133/node-meta.json + hash: md5 + md5: cfb6cbef06aab998bca0e99ca1f380ec + size: 64 + params: + params.yaml: + mace_mpa0_149_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/149/StructureOptimization/frames.traj + hash: md5 + md5: ee5ed42d75fdff572867f397ae49f429 + size: 201028 + - path: nodes/mace_mpa0/149/StructureOptimization/node-meta.json + hash: md5 + md5: bd993cb1e89eedc0a36cad8b21c39387 + size: 64 + - path: nodes/mace_mpa0/149/StructureOptimization/plots.csv + hash: md5 + md5: 447b928b954b4f882338f3f5af0ff8a4 + size: 1825 + mace_mpa0_14_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_14_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_12/node-meta.json + hash: md5 + md5: 6ce4385ca04fd0b6b3f86ec1442d8909 + size: 64 + params: + params.yaml: + mace_mpa0_14_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/14/StructureOptimization/frames.traj + hash: md5 + md5: 1fbbddfa33fefa722a8e7281ef5ddfe0 + size: 289138 + - path: nodes/mace_mpa0/14/StructureOptimization/node-meta.json + hash: md5 + md5: 9d70f340509eca645567217db3f750d9 + size: 64 + - path: nodes/mace_mpa0/14/StructureOptimization/plots.csv + hash: md5 + md5: 65dd32b821ff8a68bbd67508d88c4181 + size: 4338 + mace_mpa0_150_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_150_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_147/node-meta.json + hash: md5 + md5: ee1b774804be7afec952b2277aa4dccb + size: 64 + params: + params.yaml: + mace_mpa0_150_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/150/StructureOptimization/frames.traj + hash: md5 + md5: 77653384e7d36dd7646a67ff18a9690f + size: 200759 + - path: nodes/mace_mpa0/150/StructureOptimization/node-meta.json + hash: md5 + md5: bb3dec2df436b97371c63654c3b21956 + size: 64 + - path: nodes/mace_mpa0/150/StructureOptimization/plots.csv + hash: md5 + md5: 3482fd8413661949154eb5d54a2e926b + size: 1803 + mace_mpa0_151_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_151_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_148/node-meta.json + hash: md5 + md5: 5c532fe577a3a350774acf6606defe76 + size: 64 + params: + params.yaml: + mace_mpa0_151_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/151/StructureOptimization/frames.traj + hash: md5 + md5: 1312404a9e758b0120a1335fb802a1df + size: 220124 + - path: nodes/mace_mpa0/151/StructureOptimization/node-meta.json + hash: md5 + md5: 0981bdfbb2585262aee06db7c4a15b44 + size: 64 + - path: nodes/mace_mpa0/151/StructureOptimization/plots.csv + hash: md5 + md5: 0bf2e1c7a6d81d6bc6321243efc8d1d3 + size: 2037 + mace_mpa0_152_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_152_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_164/node-meta.json + hash: md5 + md5: bf3e8726a957f79b4b0c55fd7cea29ba + size: 64 + params: + params.yaml: + mace_mpa0_152_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/152/StructureOptimization/frames.traj + hash: md5 + md5: c6e0b036cf2f2b90a89bfa118518eee4 + size: 208678 + - path: nodes/mace_mpa0/152/StructureOptimization/node-meta.json + hash: md5 + md5: 3d92e1d5dab9c27cd1a70afb5c191b61 + size: 64 + - path: nodes/mace_mpa0/152/StructureOptimization/plots.csv + hash: md5 + md5: 13a632378288543c364a4f3de3268795 + size: 1901 + mace_mpa0_153_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_153_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_199/node-meta.json + hash: md5 + md5: 0cade6e8f51db311fd84264f8e6a083d + size: 64 + params: + params.yaml: + mace_mpa0_153_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/153/StructureOptimization/frames.traj + hash: md5 + md5: 8179180a59f1585687504ba403d6cbed + size: 178892 + - path: nodes/mace_mpa0/153/StructureOptimization/node-meta.json + hash: md5 + md5: 446f4d6edf6c5e9bf72f28237a31a38b + size: 64 + - path: nodes/mace_mpa0/153/StructureOptimization/plots.csv + hash: md5 + md5: bf4321e684afb27d3dd898689b99a133 + size: 1593 + mace_mpa0_154_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_154_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_142/node-meta.json + hash: md5 + md5: 3cdf82e5be45506fcf937d12c346054b + size: 64 + params: + params.yaml: + mace_mpa0_154_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/154/StructureOptimization/frames.traj + hash: md5 + md5: be979bd869637b8ceca835118be6fc93 + size: 225362 + - path: nodes/mace_mpa0/154/StructureOptimization/node-meta.json + hash: md5 + md5: ebeb04d2f9121dfab18315fca1eb720d + size: 64 + - path: nodes/mace_mpa0/154/StructureOptimization/plots.csv + hash: md5 + md5: 43ce486ff949b250dd456b64f78687ab + size: 2013 + mace_mpa0_155_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_155_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_141/node-meta.json + hash: md5 + md5: b8668c608fa3e0537812471b6023e076 + size: 64 + params: + params.yaml: + mace_mpa0_155_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/155/StructureOptimization/frames.traj + hash: md5 + md5: 7915e49235c95a366cb0d6b938199aca + size: 396570 + - path: nodes/mace_mpa0/155/StructureOptimization/node-meta.json + hash: md5 + md5: aa9940043afb6356439359d7a5c0e862 + size: 64 + - path: nodes/mace_mpa0/155/StructureOptimization/plots.csv + hash: md5 + md5: a82a918be0522665d7bfeb6cfb5879d8 + size: 3757 + mace_mpa0_156_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_156_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_195/node-meta.json + hash: md5 + md5: c13900f754e5545f455a7e51c600e651 + size: 64 + params: + params.yaml: + mace_mpa0_156_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/156/StructureOptimization/frames.traj + hash: md5 + md5: 310a21b4841c885be89077cb067067f6 + size: 701420 + - path: nodes/mace_mpa0/156/StructureOptimization/node-meta.json + hash: md5 + md5: 0e89d3c90fd39f98675c66d728f7414b + size: 64 + - path: nodes/mace_mpa0/156/StructureOptimization/plots.csv + hash: md5 + md5: 2ab9cf64334724ae5979fc306241e823 + size: 6736 + mace_mpa0_157_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_157_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_139/node-meta.json + hash: md5 + md5: 37e72cb2b72ece37f46e1bedf21bd044 + size: 64 + params: + params.yaml: + mace_mpa0_157_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/157/StructureOptimization/frames.traj + hash: md5 + md5: 9ee2ee3875b4167498fc3b315ce3fe10 + size: 693242 + - path: nodes/mace_mpa0/157/StructureOptimization/node-meta.json + hash: md5 + md5: 5e33e0a1934ada42d3ac22cf46343fc1 + size: 64 + - path: nodes/mace_mpa0/157/StructureOptimization/plots.csv + hash: md5 + md5: 07b69c8733f05fb7fc3fadd4ebbc38f1 + size: 6659 + mace_mpa0_158_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_158_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_182/node-meta.json + hash: md5 + md5: b0c3fefebc2a587b76e2286ebecc6e5c + size: 64 + params: + params.yaml: + mace_mpa0_158_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/158/StructureOptimization/frames.traj + hash: md5 + md5: a4b48a108f5b3d74db79e56cd1c7dde8 + size: 281658 + - path: nodes/mace_mpa0/158/StructureOptimization/node-meta.json + hash: md5 + md5: fee2a62c70f5dbe2e08320b1f75dd4eb + size: 64 + - path: nodes/mace_mpa0/158/StructureOptimization/plots.csv + hash: md5 + md5: 13cc8880bccfa353326170d57a351d58 + size: 2618 + mace_mpa0_159_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_159_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_157/node-meta.json + hash: md5 + md5: 410ea2cb441108c82a12546e5d6d3457 + size: 64 + params: + params.yaml: + mace_mpa0_159_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/159/StructureOptimization/frames.traj + hash: md5 + md5: 736f4e35573e6da777068b920d69943b + size: 212114 + - path: nodes/mace_mpa0/159/StructureOptimization/node-meta.json + hash: md5 + md5: 6b82d9375f9c4efd8acf4b30cceba2b9 + size: 64 + - path: nodes/mace_mpa0/159/StructureOptimization/plots.csv + hash: md5 + md5: 3d16bb219ef8a5581bc9280e294148d4 + size: 1938 + mace_mpa0_15_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_15_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_14/node-meta.json + hash: md5 + md5: b21cfd303f8994875caa0533bd00e59f + size: 64 + params: + params.yaml: + mace_mpa0_15_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/15/StructureOptimization/frames.traj + hash: md5 + md5: bf5cff91f4303d374cb465ff5a380266 + size: 216122 + - path: nodes/mace_mpa0/15/StructureOptimization/node-meta.json + hash: md5 + md5: 1ba74d10ab1dacd545e1e385c3ed611d + size: 64 + - path: nodes/mace_mpa0/15/StructureOptimization/plots.csv + hash: md5 + md5: b1183ade4e1a9257d57cc1ef26f9d8dc + size: 3305 + mace_mpa0_160_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_160_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_132/node-meta.json + hash: md5 + md5: e7de180f0b33b1446aaf29c1ef4c08de + size: 64 + params: + params.yaml: + mace_mpa0_160_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/160/StructureOptimization/frames.traj + hash: md5 + md5: d3fa8c5970e6ec0bf5c657a5628af5ec + size: 616250 + - path: nodes/mace_mpa0/160/StructureOptimization/node-meta.json + hash: md5 + md5: a37cdfa381a9c883855a8d39c7eec273 + size: 64 + - path: nodes/mace_mpa0/160/StructureOptimization/plots.csv + hash: md5 + md5: 38ef2696e9bb4636621290ca22fd696e + size: 5931 + mace_mpa0_161_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_161_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_196/node-meta.json + hash: md5 + md5: b77e22c96760b1cfaad93e8ce78d0478 + size: 64 + params: + params.yaml: + mace_mpa0_161_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/161/StructureOptimization/frames.traj + hash: md5 + md5: 5ed09bb2325d2af6a3b148bb5aef3533 + size: 685649 + - path: nodes/mace_mpa0/161/StructureOptimization/node-meta.json + hash: md5 + md5: 6131ac50882c6cf941af5d1b6e730a0b + size: 64 + - path: nodes/mace_mpa0/161/StructureOptimization/plots.csv + hash: md5 + md5: 47772b60b07198745d30fe7db75ec542 + size: 6668 + mace_mpa0_162_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_162_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_184/node-meta.json + hash: md5 + md5: 37e047a360b6f0c87064bf2f2de05e6a + size: 64 + params: + params.yaml: + mace_mpa0_162_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/162/StructureOptimization/frames.traj + hash: md5 + md5: 04c7990f28d5d4f79d01486a52393ce0 + size: 249605 + - path: nodes/mace_mpa0/162/StructureOptimization/node-meta.json + hash: md5 + md5: ca9510fe9e0cbe04708cd74d80abaea0 + size: 64 + - path: nodes/mace_mpa0/162/StructureOptimization/plots.csv + hash: md5 + md5: 03e130855af2ae315b7abcddc7c7b1ea + size: 2315 + mace_mpa0_163_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_163_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_138/node-meta.json + hash: md5 + md5: 9144589b09c0651d36f15883d679fd96 + size: 64 + params: + params.yaml: + mace_mpa0_163_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/163/StructureOptimization/frames.traj + hash: md5 + md5: c710397d9deb17ebcf3e50de7b9a3c68 + size: 294758 + - path: nodes/mace_mpa0/163/StructureOptimization/node-meta.json + hash: md5 + md5: fa6f85091445e45089aeae131e7548a1 + size: 64 + - path: nodes/mace_mpa0/163/StructureOptimization/plots.csv + hash: md5 + md5: cd3545a6cba678c18c7d2b2974f4f2e4 + size: 2668 + mace_mpa0_164_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_164_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_145/node-meta.json + hash: md5 + md5: 089f6ffd64515899c9e2c651d4e7e08c + size: 64 + params: + params.yaml: + mace_mpa0_164_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/164/StructureOptimization/frames.traj + hash: md5 + md5: 2df6ac904892896e722bd291e4f577f5 + size: 380547 + - path: nodes/mace_mpa0/164/StructureOptimization/node-meta.json + hash: md5 + md5: 86b5139ad5e83e66fa9bfd47fef1a0e5 + size: 64 + - path: nodes/mace_mpa0/164/StructureOptimization/plots.csv + hash: md5 + md5: 38f7d1b9e30628aa6612828e6f22354c + size: 3516 + mace_mpa0_165_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_165_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_170/node-meta.json + hash: md5 + md5: 24b7c33534d12193efcc92ccf113e927 + size: 64 + params: + params.yaml: + mace_mpa0_165_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/165/StructureOptimization/frames.traj + hash: md5 + md5: cc09b837b94d97183c6c4008dae31d4e + size: 685622 + - path: nodes/mace_mpa0/165/StructureOptimization/node-meta.json + hash: md5 + md5: 7cf7e6631c90eb84b0d6f98cd7eb26c2 + size: 64 + - path: nodes/mace_mpa0/165/StructureOptimization/plots.csv + hash: md5 + md5: 21436b9e115f961fd6a4b1bdad2141f3 + size: 6676 + mace_mpa0_166_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_166_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_140/node-meta.json + hash: md5 + md5: 81fe0b6bebeec161b4a144fdf6855b48 + size: 64 + params: + params.yaml: + mace_mpa0_166_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/166/StructureOptimization/frames.traj + hash: md5 + md5: 9409790a7103ae0a7135738bf94245c5 + size: 396136 + - path: nodes/mace_mpa0/166/StructureOptimization/node-meta.json + hash: md5 + md5: a25433e0c73918b5c05f765b3629b477 + size: 64 + - path: nodes/mace_mpa0/166/StructureOptimization/plots.csv + hash: md5 + md5: d500f7309f6ed6274b923857a8410d00 + size: 3732 + mace_mpa0_167_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_167_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_167/node-meta.json + hash: md5 + md5: edd125fefbe1cc09342845ab070da3e0 + size: 64 + params: + params.yaml: + mace_mpa0_167_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/167/StructureOptimization/frames.traj + hash: md5 + md5: d1fe1e7cdeebc3c0e75c38b01d12c984 + size: 218523 + - path: nodes/mace_mpa0/167/StructureOptimization/node-meta.json + hash: md5 + md5: 8070649574da13bb5839c49b859727e7 + size: 64 + - path: nodes/mace_mpa0/167/StructureOptimization/plots.csv + hash: md5 + md5: 070f894f9fe8953719c3da72c2a0a961 + size: 1924 + mace_mpa0_168_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_168_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_149/node-meta.json + hash: md5 + md5: 60207a33b44f7634aae6874b6018f351 + size: 64 + params: + params.yaml: + mace_mpa0_168_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/168/StructureOptimization/frames.traj + hash: md5 + md5: 283112556a872a7ad274fc0af4bae3c0 + size: 447094 + - path: nodes/mace_mpa0/168/StructureOptimization/node-meta.json + hash: md5 + md5: 98dfffa63f5dd233ccdedd63238c9589 + size: 64 + - path: nodes/mace_mpa0/168/StructureOptimization/plots.csv + hash: md5 + md5: 887b1fa5c586ac86778917879af332ed + size: 4256 + mace_mpa0_169_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_169_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_151/node-meta.json + hash: md5 + md5: 7756e7bdc98475e0094c3aa332982e23 + size: 64 + params: + params.yaml: + mace_mpa0_169_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/169/StructureOptimization/frames.traj + hash: md5 + md5: 95e310965633c9383c07761711681af9 + size: 714647 + - path: nodes/mace_mpa0/169/StructureOptimization/node-meta.json + hash: md5 + md5: bb74e3cfe1cb64ab9a1a34a29fc3021b + size: 64 + - path: nodes/mace_mpa0/169/StructureOptimization/plots.csv + hash: md5 + md5: 4d31ac5e1b550244e05b2ef7afcb2b1e + size: 6664 + mace_mpa0_16_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_16_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_18/node-meta.json + hash: md5 + md5: 1d1373feb81844c559827e53b804077f + size: 64 + params: + params.yaml: + mace_mpa0_16_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/16/StructureOptimization/frames.traj + hash: md5 + md5: 8edd32218b1ef91f9cbfa83c762f2138 + size: 237798 + - path: nodes/mace_mpa0/16/StructureOptimization/node-meta.json + hash: md5 + md5: f139112f3e4038d236861d1b162f4520 + size: 64 + - path: nodes/mace_mpa0/16/StructureOptimization/plots.csv + hash: md5 + md5: 2367d5fc48a2776f504cab6260da2b42 + size: 3497 + mace_mpa0_170_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_170_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_153/node-meta.json + hash: md5 + md5: 331aa4efd73189093c208ef7a632d6e2 + size: 64 + params: + params.yaml: + mace_mpa0_170_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/170/StructureOptimization/frames.traj + hash: md5 + md5: 25ab7c301be014a8b6d3bc4e0a6c9e82 + size: 294685 + - path: nodes/mace_mpa0/170/StructureOptimization/node-meta.json + hash: md5 + md5: 69fa05e7761a60b4c5a4a26b9ed464d3 + size: 64 + - path: nodes/mace_mpa0/170/StructureOptimization/plots.csv + hash: md5 + md5: cd9cd99e49bf3a09b250f3e0b7321dd1 + size: 2693 + mace_mpa0_171_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_171_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_155/node-meta.json + hash: md5 + md5: e2ee13dec0a988494fea7c524679e427 + size: 64 + params: + params.yaml: + mace_mpa0_171_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/171/StructureOptimization/frames.traj + hash: md5 + md5: 7533f404d0795062c4a54a13d0200653 + size: 242044 + - path: nodes/mace_mpa0/171/StructureOptimization/node-meta.json + hash: md5 + md5: 2d0206942c222841d9dc3c31e58a649f + size: 64 + - path: nodes/mace_mpa0/171/StructureOptimization/plots.csv + hash: md5 + md5: afe160e0abb8c4c0bad70f54b2b529b3 + size: 2224 + mace_mpa0_172_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_172_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_159/node-meta.json + hash: md5 + md5: ff2e176f32a8155b3eabd5dfea4aab29 + size: 64 + params: + params.yaml: + mace_mpa0_172_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/172/StructureOptimization/frames.traj + hash: md5 + md5: 4d5404e050db0c41b0636481931ca103 + size: 338942 + - path: nodes/mace_mpa0/172/StructureOptimization/node-meta.json + hash: md5 + md5: 028f865120c280e673f9d83d6484ff46 + size: 64 + - path: nodes/mace_mpa0/172/StructureOptimization/plots.csv + hash: md5 + md5: f91bcdab2a5a3e5055943e2b451b7f04 + size: 3121 + mace_mpa0_173_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_173_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_152/node-meta.json + hash: md5 + md5: 8aec3b3a17a9ae281fc9329df06b563e + size: 64 + params: + params.yaml: + mace_mpa0_173_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/173/StructureOptimization/frames.traj + hash: md5 + md5: f46e9f4d60e2b96636f23703470c9c66 + size: 192803 + - path: nodes/mace_mpa0/173/StructureOptimization/node-meta.json + hash: md5 + md5: 229d68c4df2fd6736a9ff4e822323164 + size: 64 + - path: nodes/mace_mpa0/173/StructureOptimization/plots.csv + hash: md5 + md5: 58d75f3ec6ae72979581a366db1af160 + size: 1703 + mace_mpa0_174_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_174_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_189/node-meta.json + hash: md5 + md5: abf2721019304a4e67989eb03eda6c85 + size: 64 + params: + params.yaml: + mace_mpa0_174_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/174/StructureOptimization/frames.traj + hash: md5 + md5: 06eb0f5e28bd7ba7cc3e029ac06f33fa + size: 484930 + - path: nodes/mace_mpa0/174/StructureOptimization/node-meta.json + hash: md5 + md5: 56db8a99310a8e2106bfeccd3876f40d + size: 64 + - path: nodes/mace_mpa0/174/StructureOptimization/plots.csv + hash: md5 + md5: 5b52771f59c63a80f584f3ca0300d86b + size: 4641 + mace_mpa0_175_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_175_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_166/node-meta.json + hash: md5 + md5: 0fdc3e547da724ff3e10ca87f223ef52 + size: 64 + params: + params.yaml: + mace_mpa0_175_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/175/StructureOptimization/frames.traj + hash: md5 + md5: b1dd37609dda023e0cb6e08de2214fd9 + size: 551579 + - path: nodes/mace_mpa0/175/StructureOptimization/node-meta.json + hash: md5 + md5: d26fadeb191f4291589fc7decc4e3434 + size: 64 + - path: nodes/mace_mpa0/175/StructureOptimization/plots.csv + hash: md5 + md5: c68fbb75a0377c000f8ec6e8f5740720 + size: 5251 + mace_mpa0_176_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_176_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_158/node-meta.json + hash: md5 + md5: f22e47560952a4b7f9f6bf102fc81f81 + size: 64 + params: + params.yaml: + mace_mpa0_176_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/176/StructureOptimization/frames.traj + hash: md5 + md5: 893294ea97225b81cefdb81854a48850 + size: 209937 + - path: nodes/mace_mpa0/176/StructureOptimization/node-meta.json + hash: md5 + md5: b9661367ecd5eec9535218e43b10093f + size: 64 + - path: nodes/mace_mpa0/176/StructureOptimization/plots.csv + hash: md5 + md5: a233e2423ad9179a8180b2306dc473df + size: 1953 + mace_mpa0_177_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_177_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_161/node-meta.json + hash: md5 + md5: ba5a9d18aee45620c95a3264efb9e8c2 + size: 64 + params: + params.yaml: + mace_mpa0_177_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/177/StructureOptimization/frames.traj + hash: md5 + md5: 68f901d9bcb08b0cfdfe5170c58223b1 + size: 192070 + - path: nodes/mace_mpa0/177/StructureOptimization/node-meta.json + hash: md5 + md5: 1c15633a5bda91bd0facf17870ef461d + size: 64 + - path: nodes/mace_mpa0/177/StructureOptimization/plots.csv + hash: md5 + md5: 338caaf15031321fe78510af0a416301 + size: 1748 + mace_mpa0_178_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_178_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_183/node-meta.json + hash: md5 + md5: f154851dd67e5ca57f1627dabcba7afe + size: 64 + params: + params.yaml: + mace_mpa0_178_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/178/StructureOptimization/frames.traj + hash: md5 + md5: 2fa9ef7cad5783fc3dbe420ea8ac556a + size: 700171 + - path: nodes/mace_mpa0/178/StructureOptimization/node-meta.json + hash: md5 + md5: f97a284f9127521ce663146eecd731b1 + size: 64 + - path: nodes/mace_mpa0/178/StructureOptimization/plots.csv + hash: md5 + md5: 75ca7c0c0386f52780b9115bf289c485 + size: 6732 + mace_mpa0_179_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_179_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_160/node-meta.json + hash: md5 + md5: 25b141409197d0a88dbf67a12d8c963f + size: 64 + params: + params.yaml: + mace_mpa0_179_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/179/StructureOptimization/frames.traj + hash: md5 + md5: 42fe994e5fc9e6bffc4402323220d851 + size: 379580 + - path: nodes/mace_mpa0/179/StructureOptimization/node-meta.json + hash: md5 + md5: cb333af37d6d666574b55c40aecf1ad5 + size: 64 + - path: nodes/mace_mpa0/179/StructureOptimization/plots.csv + hash: md5 + md5: a1895c28c2fae2aec59005edb59d0e1a + size: 3598 + mace_mpa0_17_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_17_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_15/node-meta.json + hash: md5 + md5: f260e026c2c379e6b79cfd540f368072 + size: 64 + params: + params.yaml: + mace_mpa0_17_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/17/StructureOptimization/frames.traj + hash: md5 + md5: 9b744482d403c6f578e3b4de5ea3398b + size: 113686 + - path: nodes/mace_mpa0/17/StructureOptimization/node-meta.json + hash: md5 + md5: 412461352999b281d8e04948380188bd + size: 64 + - path: nodes/mace_mpa0/17/StructureOptimization/plots.csv + hash: md5 + md5: c05e3999f0a1522f42186d959039da22 + size: 1617 + mace_mpa0_180_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_180_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_162/node-meta.json + hash: md5 + md5: 873b814c28c94e70ff32a36961549ce2 + size: 64 + params: + params.yaml: + mace_mpa0_180_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/180/StructureOptimization/frames.traj + hash: md5 + md5: 88909eb268b3491d21ae7a4b837a7881 + size: 240223 + - path: nodes/mace_mpa0/180/StructureOptimization/node-meta.json + hash: md5 + md5: 4086ea90ccf93992c1418923ec2d87f8 + size: 64 + - path: nodes/mace_mpa0/180/StructureOptimization/plots.csv + hash: md5 + md5: 3908f909e34bcf875128b89f454cd09e + size: 2173 + mace_mpa0_181_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_181_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_171/node-meta.json + hash: md5 + md5: 29d5a3e271221f7d97f0048cfee38073 + size: 64 + params: + params.yaml: + mace_mpa0_181_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/181/StructureOptimization/frames.traj + hash: md5 + md5: 55391fbb6566ff0bf951c8a1ad8f40ff + size: 230347 + - path: nodes/mace_mpa0/181/StructureOptimization/node-meta.json + hash: md5 + md5: cf7a6879b42c9b56c0477bc5449159f7 + size: 64 + - path: nodes/mace_mpa0/181/StructureOptimization/plots.csv + hash: md5 + md5: 326629829d9c2f59e3e1929dc3c5073e + size: 2078 + mace_mpa0_182_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_182_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_177/node-meta.json + hash: md5 + md5: c7d42b44299e7f869e04a08640b000dc + size: 64 + params: + params.yaml: + mace_mpa0_182_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/182/StructureOptimization/frames.traj + hash: md5 + md5: 6319fa7d834623f0a9c65c5dd81831b7 + size: 163584 + - path: nodes/mace_mpa0/182/StructureOptimization/node-meta.json + hash: md5 + md5: 7469695b4bd3432b5b186211e9bcb71e + size: 64 + - path: nodes/mace_mpa0/182/StructureOptimization/plots.csv + hash: md5 + md5: 610d2cffbc176664511567f728e845e0 + size: 1412 + mace_mpa0_183_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_183_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_173/node-meta.json + hash: md5 + md5: 910743dcf3f69f3356f13ed327a305f9 + size: 64 + params: + params.yaml: + mace_mpa0_183_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/183/StructureOptimization/frames.traj + hash: md5 + md5: 6295795725be88aa7e4e16a7b9f71418 + size: 352731 + - path: nodes/mace_mpa0/183/StructureOptimization/node-meta.json + hash: md5 + md5: d0a7451d67113e571d815f9568d51caa + size: 64 + - path: nodes/mace_mpa0/183/StructureOptimization/plots.csv + hash: md5 + md5: ac3c32efb9fc7938a62c33010fc88bc1 + size: 3315 + mace_mpa0_184_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_184_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_216/node-meta.json + hash: md5 + md5: 647152c95baefd4fd07a77e830273426 + size: 64 + params: + params.yaml: + mace_mpa0_184_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/184/StructureOptimization/frames.traj + hash: md5 + md5: 637c4038d24a64c471641cc35aa3ecb0 + size: 267915 + - path: nodes/mace_mpa0/184/StructureOptimization/node-meta.json + hash: md5 + md5: 1259b9a998a0b4b9d3b15d8fef8a6f6f + size: 64 + - path: nodes/mace_mpa0/184/StructureOptimization/plots.csv + hash: md5 + md5: cc2e19db51e6c8da98690c3d2969e3b7 + size: 2445 + mace_mpa0_185_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_185_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_175/node-meta.json + hash: md5 + md5: bb4ca630a0e2f51fc8add2b816456f35 + size: 64 + params: + params.yaml: + mace_mpa0_185_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/185/StructureOptimization/frames.traj + hash: md5 + md5: 665f677bc92f584ced5d9929380998a5 + size: 202758 + - path: nodes/mace_mpa0/185/StructureOptimization/node-meta.json + hash: md5 + md5: 52ce883379d86b9e6ff1a263e04a8746 + size: 64 + - path: nodes/mace_mpa0/185/StructureOptimization/plots.csv + hash: md5 + md5: c2b2771c767d12455d29e21df466d819 + size: 1808 + mace_mpa0_186_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_186_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_176/node-meta.json + hash: md5 + md5: cb9a97166abc725fe5ba5cc75d8eb6eb + size: 64 + params: + params.yaml: + mace_mpa0_186_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/186/StructureOptimization/frames.traj + hash: md5 + md5: 7ff033c70dc62d395b39dd7f991211c9 + size: 325557 + - path: nodes/mace_mpa0/186/StructureOptimization/node-meta.json + hash: md5 + md5: 4fee018122ae9c3516c2c260df4df369 + size: 64 + - path: nodes/mace_mpa0/186/StructureOptimization/plots.csv + hash: md5 + md5: ec72542be891a20ea0a65abe3b9ca434 + size: 3008 + mace_mpa0_187_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_187_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_203/node-meta.json + hash: md5 + md5: 81a844023221a8e79a9e06682ae49631 + size: 64 + params: + params.yaml: + mace_mpa0_187_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/187/StructureOptimization/frames.traj + hash: md5 + md5: 89d750525c8be7d17e9f05a7649ac9bc + size: 456034 + - path: nodes/mace_mpa0/187/StructureOptimization/node-meta.json + hash: md5 + md5: 0c5c4733b5ce5b46c070e0624ae4e16e + size: 64 + - path: nodes/mace_mpa0/187/StructureOptimization/plots.csv + hash: md5 + md5: 9f5a1439646085581c0cf302d6d636f7 + size: 4255 + mace_mpa0_188_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_188_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_188/node-meta.json + hash: md5 + md5: 1694eee58ca978c382212a52ae2f51f4 + size: 64 + params: + params.yaml: + mace_mpa0_188_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/188/StructureOptimization/frames.traj + hash: md5 + md5: 2eb24a2b373b03579b2add703125b8b8 + size: 228094 + - path: nodes/mace_mpa0/188/StructureOptimization/node-meta.json + hash: md5 + md5: c6449891153257df0e11509d4509cb7b + size: 64 + - path: nodes/mace_mpa0/188/StructureOptimization/plots.csv + hash: md5 + md5: 3d511c1b1f26bc4591cf6c75994f98b4 + size: 2079 + mace_mpa0_189_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_189_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_197/node-meta.json + hash: md5 + md5: da2ce39274b3f3c834446730bd1546ed + size: 64 + params: + params.yaml: + mace_mpa0_189_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/189/StructureOptimization/frames.traj + hash: md5 + md5: 7acc5ca1abe223535dcd794185579326 + size: 183617 + - path: nodes/mace_mpa0/189/StructureOptimization/node-meta.json + hash: md5 + md5: 100906c9385736ccd7a72054cb5c8a29 + size: 64 + - path: nodes/mace_mpa0/189/StructureOptimization/plots.csv + hash: md5 + md5: e068aab926fdb5a07c9e931f30c5251e + size: 1665 + mace_mpa0_18_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_18_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_16/node-meta.json + hash: md5 + md5: c69d76bd5380ec0fab48a43f12ae41f6 + size: 64 + params: + params.yaml: + mace_mpa0_18_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/18/StructureOptimization/frames.traj + hash: md5 + md5: 8295eb299289e524515c260fc2ac2aab + size: 434440 + - path: nodes/mace_mpa0/18/StructureOptimization/node-meta.json + hash: md5 + md5: 8e64b0a172fa1e0156f2cc41435ca745 + size: 64 + - path: nodes/mace_mpa0/18/StructureOptimization/plots.csv + hash: md5 + md5: e044a7938e287c1f4ad21ac94dfb24e9 + size: 6875 + mace_mpa0_190_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_190_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_168/node-meta.json + hash: md5 + md5: ae45b3d67e4d34c81e2882fcacf66cd6 + size: 64 + params: + params.yaml: + mace_mpa0_190_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/190/StructureOptimization/frames.traj + hash: md5 + md5: 6a69527a74d9fd72f5832228cd582df5 + size: 218702 + - path: nodes/mace_mpa0/190/StructureOptimization/node-meta.json + hash: md5 + md5: 0792b8f9244ea9204a82d702a9e763b4 + size: 64 + - path: nodes/mace_mpa0/190/StructureOptimization/plots.csv + hash: md5 + md5: 4a1dadfc262e168df725b5936261c4c3 + size: 2001 + mace_mpa0_191_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_191_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_169/node-meta.json + hash: md5 + md5: 175234d8421f1a6da65f61533266d2aa + size: 64 + params: + params.yaml: + mace_mpa0_191_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/191/StructureOptimization/frames.traj + hash: md5 + md5: 19d261ea37b823d134c8a9ebddb2be90 + size: 203113 + - path: nodes/mace_mpa0/191/StructureOptimization/node-meta.json + hash: md5 + md5: 11be4c91fd777bdddbed8c5715a41d3b + size: 64 + - path: nodes/mace_mpa0/191/StructureOptimization/plots.csv + hash: md5 + md5: 4405c9069bd6f11faf339e3c1e54dc08 + size: 1817 + mace_mpa0_192_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_192_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_180/node-meta.json + hash: md5 + md5: 4a8cff67b139c74d78c7c3e53f641758 + size: 64 + params: + params.yaml: + mace_mpa0_192_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/192/StructureOptimization/frames.traj + hash: md5 + md5: b789f8f964d0dbad7da15a7f504e02b7 + size: 190887 + - path: nodes/mace_mpa0/192/StructureOptimization/node-meta.json + hash: md5 + md5: ba677ab3976b6c89ddfddb044b6f6264 + size: 64 + - path: nodes/mace_mpa0/192/StructureOptimization/plots.csv + hash: md5 + md5: 4e5c653c4fa6aa06073531ccaed28f4d + size: 1701 + mace_mpa0_193_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_193_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_179/node-meta.json + hash: md5 + md5: 0f794a2d0b02793abfc3d5c01e795a70 + size: 64 + params: + params.yaml: + mace_mpa0_193_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/193/StructureOptimization/frames.traj + hash: md5 + md5: 71925c18ff04ffa66146de9415bd947b + size: 700458 + - path: nodes/mace_mpa0/193/StructureOptimization/node-meta.json + hash: md5 + md5: 440aaf45ea7f4153a581ea3862fbfca8 + size: 64 + - path: nodes/mace_mpa0/193/StructureOptimization/plots.csv + hash: md5 + md5: ce0159d776ce67cd74fb48950f76038c + size: 6684 + mace_mpa0_194_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_194_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_185/node-meta.json + hash: md5 + md5: 8387c396a75af56e0275c6afec1325f4 + size: 64 + params: + params.yaml: + mace_mpa0_194_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/194/StructureOptimization/frames.traj + hash: md5 + md5: 8eba97c66427c4adf98d8fbd9fcb19ea + size: 421812 + - path: nodes/mace_mpa0/194/StructureOptimization/node-meta.json + hash: md5 + md5: 47a9a3e3eb676f891d52d41cf3f2e8ad + size: 64 + - path: nodes/mace_mpa0/194/StructureOptimization/plots.csv + hash: md5 + md5: 2ed7d45679defeb3b7f2b014342bc18f + size: 3914 + mace_mpa0_195_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_195_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_186/node-meta.json + hash: md5 + md5: 98ba0de13843907fbda5dba884f206bb + size: 64 + params: + params.yaml: + mace_mpa0_195_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/195/StructureOptimization/frames.traj + hash: md5 + md5: fe54916a337f7b5932cc1a6184f050b6 + size: 235656 + - path: nodes/mace_mpa0/195/StructureOptimization/node-meta.json + hash: md5 + md5: 003d486d6c4f0736c49b92b09b8944ea + size: 64 + - path: nodes/mace_mpa0/195/StructureOptimization/plots.csv + hash: md5 + md5: 2fee5bcd2e39dc83441780a14f449c2c + size: 2102 + mace_mpa0_196_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_196_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_191/node-meta.json + hash: md5 + md5: 7ec807c281e7125e49b4d4bd5805f738 + size: 64 + params: + params.yaml: + mace_mpa0_196_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/196/StructureOptimization/frames.traj + hash: md5 + md5: 0e85014a107cd43b3e872c6b8a3c03b7 + size: 235823 + - path: nodes/mace_mpa0/196/StructureOptimization/node-meta.json + hash: md5 + md5: 29f459b02dcd05a28ef274bc868eb80a + size: 64 + - path: nodes/mace_mpa0/196/StructureOptimization/plots.csv + hash: md5 + md5: 06386599df3539aaaa1d728a94dbf85c + size: 2157 + mace_mpa0_197_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_197_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_190/node-meta.json + hash: md5 + md5: c1db525f1949b00941871f5bfe1e1b3f + size: 64 + params: + params.yaml: + mace_mpa0_197_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/197/StructureOptimization/frames.traj + hash: md5 + md5: 53a36fd4f6f88a503c83c68d1603dd85 + size: 430924 + - path: nodes/mace_mpa0/197/StructureOptimization/node-meta.json + hash: md5 + md5: f76db85fa5c8474de93280b5ab8a2dad + size: 64 + - path: nodes/mace_mpa0/197/StructureOptimization/plots.csv + hash: md5 + md5: b0df5d98a7bc9c7fe9f1ce15a00e876b + size: 4008 + mace_mpa0_198_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_198_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_192/node-meta.json + hash: md5 + md5: ef2c43487628d11689b3ac4b8d0f8a9d + size: 64 + params: + params.yaml: + mace_mpa0_198_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/198/StructureOptimization/frames.traj + hash: md5 + md5: b269c8f2d5e13cb6381272db57174671 + size: 234442 + - path: nodes/mace_mpa0/198/StructureOptimization/node-meta.json + hash: md5 + md5: 2d3a78defb9558ebafb44e8440df81d5 + size: 64 + - path: nodes/mace_mpa0/198/StructureOptimization/plots.csv + hash: md5 + md5: 5eac0fb3702cdc4c7d9a01af0d52d840 + size: 2116 + mace_mpa0_199_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_199_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_208/node-meta.json + hash: md5 + md5: d58d276faeaee95ff6a785b936f7e8b8 + size: 64 + params: + params.yaml: + mace_mpa0_199_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/199/StructureOptimization/frames.traj + hash: md5 + md5: e13e4d1ef75ce3ea212301b537f1c68e + size: 190938 + - path: nodes/mace_mpa0/199/StructureOptimization/node-meta.json + hash: md5 + md5: 0c004f1ca498ad1d1af4d36aca3cafbc + size: 64 + - path: nodes/mace_mpa0/199/StructureOptimization/plots.csv + hash: md5 + md5: 88532f02c6b8d61c4e8c54ba39f0ae05 + size: 1705 + mace_mpa0_19_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_19_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_20/node-meta.json + hash: md5 + md5: 976c1e6db0297e9bb829fd895a342451 + size: 64 + params: + params.yaml: + mace_mpa0_19_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/19/StructureOptimization/frames.traj + hash: md5 + md5: fe98fa978c5a50e4493e47cee4ca4788 + size: 386257 + - path: nodes/mace_mpa0/19/StructureOptimization/node-meta.json + hash: md5 + md5: bf081cb30d3b258d7205217c8a9bc574 + size: 64 + - path: nodes/mace_mpa0/19/StructureOptimization/plots.csv + hash: md5 + md5: 024c7ab1a155f5903645895c08bbf47d + size: 6153 + mace_mpa0_1_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_1_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile/node-meta.json + hash: md5 + md5: 55625fd6c1f666b11fd79cff66d5f95d + size: 64 + params: + params.yaml: + mace_mpa0_1_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/1/StructureOptimization/frames.traj + hash: md5 + md5: e35d591f073aab19531626ff92ccd27e + size: 53692 + - path: nodes/mace_mpa0/1/StructureOptimization/node-meta.json + hash: md5 + md5: 326f538dca0b544e09252ee79348241d + size: 64 + - path: nodes/mace_mpa0/1/StructureOptimization/plots.csv + hash: md5 + md5: 76dbf5a93c1cc2271152b10d98289051 + size: 920 + mace_mpa0_200_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_200_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_198/node-meta.json + hash: md5 + md5: b2922a96a0f7a42e5b70913940faa4a1 + size: 64 + params: + params.yaml: + mace_mpa0_200_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/200/StructureOptimization/frames.traj + hash: md5 + md5: 2031046bf592233a1d7af1275d45e96e + size: 136538 + - path: nodes/mace_mpa0/200/StructureOptimization/node-meta.json + hash: md5 + md5: dbe43d733774732eace0cf575328fd24 + size: 64 + - path: nodes/mace_mpa0/200/StructureOptimization/plots.csv + hash: md5 + md5: dc6df070b42f6b9b82431d95c764e157 + size: 1355 + mace_mpa0_201_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_201_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_200/node-meta.json + hash: md5 + md5: fc6b2d347fed874adb5af9d1a368c531 + size: 64 + params: + params.yaml: + mace_mpa0_201_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/201/StructureOptimization/frames.traj + hash: md5 + md5: 51b81b5a4f2de9f0e012eb43e2baf2d3 + size: 188831 + - path: nodes/mace_mpa0/201/StructureOptimization/node-meta.json + hash: md5 + md5: 2cca839111cf4fbea15cc7986457cdf6 + size: 64 + - path: nodes/mace_mpa0/201/StructureOptimization/plots.csv + hash: md5 + md5: d791b71da609157c45eb696c9010bacf + size: 1703 + mace_mpa0_202_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_202_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_202/node-meta.json + hash: md5 + md5: 6fce1eddfef6d5103b736c4183a7e4e8 + size: 64 + params: + params.yaml: + mace_mpa0_202_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/202/StructureOptimization/frames.traj + hash: md5 + md5: daabe07b347c4e46625ee3ee15b26ce5 + size: 264540 + - path: nodes/mace_mpa0/202/StructureOptimization/node-meta.json + hash: md5 + md5: 57f6d2f3c6e75a5c0caece105a877efb + size: 64 + - path: nodes/mace_mpa0/202/StructureOptimization/plots.csv + hash: md5 + md5: c23c6d6b87bbec631fde97e9828c7ebd + size: 2383 + mace_mpa0_203_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_203_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_181/node-meta.json + hash: md5 + md5: b6ee3b94cac5dfc32bb3d6411d215a13 + size: 64 + params: + params.yaml: + mace_mpa0_203_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/203/StructureOptimization/frames.traj + hash: md5 + md5: f9d1193030ad7e8931693f200ab7cae4 + size: 708621 + - path: nodes/mace_mpa0/203/StructureOptimization/node-meta.json + hash: md5 + md5: 3319abe48ba7971ae0eb2bfd20a7528a + size: 64 + - path: nodes/mace_mpa0/203/StructureOptimization/plots.csv + hash: md5 + md5: afe7b2913ac84a768b0d9e1c5a4de2db + size: 6611 + mace_mpa0_204_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_204_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_187/node-meta.json + hash: md5 + md5: d82be8e7437b82698b584c82507996d9 + size: 64 + params: + params.yaml: + mace_mpa0_204_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/204/StructureOptimization/frames.traj + hash: md5 + md5: 73d26953cbcc281bd7ed17d634940c43 + size: 268159 + - path: nodes/mace_mpa0/204/StructureOptimization/node-meta.json + hash: md5 + md5: ac5ce4fb533770b2b68f05750b561bde + size: 64 + - path: nodes/mace_mpa0/204/StructureOptimization/plots.csv + hash: md5 + md5: 060c6222632be42d94fac813593e3111 + size: 2473 + mace_mpa0_205_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_205_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_220/node-meta.json + hash: md5 + md5: 9cf7c92bc4ad800c461ea30a54a57a9b + size: 64 + params: + params.yaml: + mace_mpa0_205_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/205/StructureOptimization/frames.traj + hash: md5 + md5: 84770be87776391ed70a7a5ac9395e1a + size: 634716 + - path: nodes/mace_mpa0/205/StructureOptimization/node-meta.json + hash: md5 + md5: 1bd6ab37a6a8f2b4f152b55f44f4bcde + size: 64 + - path: nodes/mace_mpa0/205/StructureOptimization/plots.csv + hash: md5 + md5: 81a6a8799ee802952431c626d0e4f5bb + size: 5937 + mace_mpa0_206_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_206_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_215/node-meta.json + hash: md5 + md5: a1d061132d39abfbafdc128c27ceb035 + size: 64 + params: + params.yaml: + mace_mpa0_206_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/206/StructureOptimization/frames.traj + hash: md5 + md5: 00f7e20193665b9b5d47b3cadf505ef3 + size: 701359 + - path: nodes/mace_mpa0/206/StructureOptimization/node-meta.json + hash: md5 + md5: 59551e1d309ed10aa2c90b63a9b40cc4 + size: 64 + - path: nodes/mace_mpa0/206/StructureOptimization/plots.csv + hash: md5 + md5: 21b73baae58362c804e04a294eca4bd2 + size: 6706 + mace_mpa0_207_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_207_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_217/node-meta.json + hash: md5 + md5: 67e7f06db66cbcdbedcc51df55ad70d4 + size: 64 + params: + params.yaml: + mace_mpa0_207_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/207/StructureOptimization/frames.traj + hash: md5 + md5: 0777d1cde7dafa981b414252ca99edfa + size: 335660 + - path: nodes/mace_mpa0/207/StructureOptimization/node-meta.json + hash: md5 + md5: b6d4fb0e38e3f283a4043ffd45216d37 + size: 64 + - path: nodes/mace_mpa0/207/StructureOptimization/plots.csv + hash: md5 + md5: 4afd75b5c1ed05761ee4be4614bd240f + size: 3038 + mace_mpa0_208_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_208_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_211/node-meta.json + hash: md5 + md5: cdacee46b20f5340f50bdfbd47d55dfb + size: 64 + params: + params.yaml: + mace_mpa0_208_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/208/StructureOptimization/frames.traj + hash: md5 + md5: 81e942a0e0751bce2548fa674da5b91f + size: 700245 + - path: nodes/mace_mpa0/208/StructureOptimization/node-meta.json + hash: md5 + md5: 28c159fb2918a9a85486000f34c65378 + size: 64 + - path: nodes/mace_mpa0/208/StructureOptimization/plots.csv + hash: md5 + md5: 981133cbdddd84973730aa20392835a9 + size: 6647 + mace_mpa0_209_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_209_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_253/node-meta.json + hash: md5 + md5: 3e39ee6bd729c51154771aef5a26c9e8 + size: 64 + params: + params.yaml: + mace_mpa0_209_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/209/StructureOptimization/frames.traj + hash: md5 + md5: c0f0b1eda78606dad3d369104dcab212 + size: 241161 + - path: nodes/mace_mpa0/209/StructureOptimization/node-meta.json + hash: md5 + md5: 7ef6a3efbd4d0033d9f4b0eb167326c8 + size: 64 + - path: nodes/mace_mpa0/209/StructureOptimization/plots.csv + hash: md5 + md5: cda5126bb9d4149e688c09edd55e129a + size: 2204 + mace_mpa0_20_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_20_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_17/node-meta.json + hash: md5 + md5: 2c4ecc51c9ed3b7abf827178b3399490 + size: 64 + params: + params.yaml: + mace_mpa0_20_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/20/StructureOptimization/frames.traj + hash: md5 + md5: fbd757be3d53f282f4764ef87070b64b + size: 427617 + - path: nodes/mace_mpa0/20/StructureOptimization/node-meta.json + hash: md5 + md5: 9bb56488c88c2a88626c56c383d39155 + size: 64 + - path: nodes/mace_mpa0/20/StructureOptimization/plots.csv + hash: md5 + md5: 1536f543a62bf00b24d8c086765836ef + size: 6964 + mace_mpa0_210_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_210_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_210/node-meta.json + hash: md5 + md5: 045096267cd8acc2ce8904a98ef7e5d8 + size: 64 + params: + params.yaml: + mace_mpa0_210_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/210/StructureOptimization/frames.traj + hash: md5 + md5: 9a5e017697250cea6ecdd54d4c2f5dc6 + size: 332092 + - path: nodes/mace_mpa0/210/StructureOptimization/node-meta.json + hash: md5 + md5: 5e697e5358cfcd771135f84c13dcb184 + size: 64 + - path: nodes/mace_mpa0/210/StructureOptimization/plots.csv + hash: md5 + md5: 447e45e2fc5f978bedb13cc7ff156b6e + size: 3018 + mace_mpa0_211_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_211_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_204/node-meta.json + hash: md5 + md5: 68adb881a27456e782651e516c866fbf + size: 64 + params: + params.yaml: + mace_mpa0_211_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/211/StructureOptimization/frames.traj + hash: md5 + md5: f4696c02daf0c1bb5482beb1c70d035a + size: 183527 + - path: nodes/mace_mpa0/211/StructureOptimization/node-meta.json + hash: md5 + md5: e047b023eb655f1717166ea01ec14201 + size: 64 + - path: nodes/mace_mpa0/211/StructureOptimization/plots.csv + hash: md5 + md5: b2ee2f57a336344cb6e661beb7c1865f + size: 1664 + mace_mpa0_212_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_212_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_194/node-meta.json + hash: md5 + md5: 3c1081f6390ead5207e250cddc01caaf + size: 64 + params: + params.yaml: + mace_mpa0_212_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/212/StructureOptimization/frames.traj + hash: md5 + md5: 7115ead3a4c69fde8ee0d5f75dc71084 + size: 212030 + - path: nodes/mace_mpa0/212/StructureOptimization/node-meta.json + hash: md5 + md5: 825b97ccb1da91d63950518073ca8b4e + size: 64 + - path: nodes/mace_mpa0/212/StructureOptimization/plots.csv + hash: md5 + md5: fbd76a12446eb8b8d97a60d340c2ee88 + size: 1918 + mace_mpa0_213_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_213_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_218/node-meta.json + hash: md5 + md5: ba1bac4105ae1e3f49187753fd8f41da + size: 64 + params: + params.yaml: + mace_mpa0_213_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/213/StructureOptimization/frames.traj + hash: md5 + md5: f120f54b9ba9aa9f04971ffd30bbf232 + size: 401650 + - path: nodes/mace_mpa0/213/StructureOptimization/node-meta.json + hash: md5 + md5: 874e07f2ec8fbfa6e4e36b6e3768bafb + size: 64 + - path: nodes/mace_mpa0/213/StructureOptimization/plots.csv + hash: md5 + md5: 3481ce5ac2214faf7d58418fc2517fba + size: 3719 + mace_mpa0_214_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_214_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_201/node-meta.json + hash: md5 + md5: 219930bc6c10fa2a16b0a89de0d67602 + size: 64 + params: + params.yaml: + mace_mpa0_214_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/214/StructureOptimization/frames.traj + hash: md5 + md5: 13189707dbab4e3f46ad6b3ee9eca394 + size: 261474 + - path: nodes/mace_mpa0/214/StructureOptimization/node-meta.json + hash: md5 + md5: 5a8db43108f5547e27bb458681ab7952 + size: 64 + - path: nodes/mace_mpa0/214/StructureOptimization/plots.csv + hash: md5 + md5: 0c88cc811a142b434a19b49bdcfd3fc5 + size: 2390 + mace_mpa0_215_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_215_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_228/node-meta.json + hash: md5 + md5: d65eb1837c4657f2121b243f82622d64 + size: 64 + params: + params.yaml: + mace_mpa0_215_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/215/StructureOptimization/frames.traj + hash: md5 + md5: e3bb7d00c243df5cca7524e28d3c48bb + size: 238084 + - path: nodes/mace_mpa0/215/StructureOptimization/node-meta.json + hash: md5 + md5: 45610da6d4832203e812d1e3f2e755f1 + size: 64 + - path: nodes/mace_mpa0/215/StructureOptimization/plots.csv + hash: md5 + md5: 3c469a841e294bd20bcd078ef174a71e + size: 2169 + mace_mpa0_216_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_216_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_224/node-meta.json + hash: md5 + md5: 50fbdb6237107eaed59493ae9aacce91 + size: 64 + params: + params.yaml: + mace_mpa0_216_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/216/StructureOptimization/frames.traj + hash: md5 + md5: 2492a1bf1fc58b7bda9ef25ef0ee3d3c + size: 366683 + - path: nodes/mace_mpa0/216/StructureOptimization/node-meta.json + hash: md5 + md5: 2edf122149cbfda091b896f1ca07ad8d + size: 64 + - path: nodes/mace_mpa0/216/StructureOptimization/plots.csv + hash: md5 + md5: 2df2c4e34dfc3d6c5c26e5f5f4f946f0 + size: 3331 + mace_mpa0_217_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_217_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_207/node-meta.json + hash: md5 + md5: 87baf32ef85017fcb0ab5302b1c8efc0 + size: 64 + params: + params.yaml: + mace_mpa0_217_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/217/StructureOptimization/frames.traj + hash: md5 + md5: 9f4cc54f29b58ed47feb08a366be075e + size: 329359 + - path: nodes/mace_mpa0/217/StructureOptimization/node-meta.json + hash: md5 + md5: 64fd8772898d91259dc9cefdedd4d7f2 + size: 64 + - path: nodes/mace_mpa0/217/StructureOptimization/plots.csv + hash: md5 + md5: 1297c74f05c889a78175551e9f98fc64 + size: 3022 + mace_mpa0_218_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_218_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_219/node-meta.json + hash: md5 + md5: 8133e5930b3dd35c6823d3e599aeb63a + size: 64 + params: + params.yaml: + mace_mpa0_218_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/218/StructureOptimization/frames.traj + hash: md5 + md5: d13a4de2cb8d2d421c8fd3f0e719185e + size: 715943 + - path: nodes/mace_mpa0/218/StructureOptimization/node-meta.json + hash: md5 + md5: 054ef22c5a11b1cef57537f30399e25e + size: 64 + - path: nodes/mace_mpa0/218/StructureOptimization/plots.csv + hash: md5 + md5: 06b74ebec3500f946734ea01dad55f7b + size: 6770 + mace_mpa0_219_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_219_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_209/node-meta.json + hash: md5 + md5: d6e9a4de083bfa11a36f1c029e9c1b36 + size: 64 + params: + params.yaml: + mace_mpa0_219_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/219/StructureOptimization/frames.traj + hash: md5 + md5: 044aeb321333760af3474b97ae612b9a + size: 483633 + - path: nodes/mace_mpa0/219/StructureOptimization/node-meta.json + hash: md5 + md5: a49983608526503e346a51bcc8f725ba + size: 64 + - path: nodes/mace_mpa0/219/StructureOptimization/plots.csv + hash: md5 + md5: 0f2bf141c9380fa73f4c40dc7ba39661 + size: 4536 + mace_mpa0_21_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_21_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_19/node-meta.json + hash: md5 + md5: dc5ec098fcc234eb66a051a2092b82c3 + size: 64 + params: + params.yaml: + mace_mpa0_21_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/21/StructureOptimization/frames.traj + hash: md5 + md5: 59efcafe6d70b5d8ccda6740ffa8432e + size: 85654 + - path: nodes/mace_mpa0/21/StructureOptimization/node-meta.json + hash: md5 + md5: 6e6e5a36e54ee25ac57edc8ea429a668 + size: 64 + - path: nodes/mace_mpa0/21/StructureOptimization/plots.csv + hash: md5 + md5: 57b87530d4d4e4b122d591b564696e03 + size: 1371 + mace_mpa0_220_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_220_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_206/node-meta.json + hash: md5 + md5: 42d77f30a8bfb154cba9ef3434b69fac + size: 64 + params: + params.yaml: + mace_mpa0_220_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/220/StructureOptimization/frames.traj + hash: md5 + md5: 59807e7052a2081ffb3c30500feb3167 + size: 292154 + - path: nodes/mace_mpa0/220/StructureOptimization/node-meta.json + hash: md5 + md5: 2b2e8de39995be56f77620e5d8d52375 + size: 64 + - path: nodes/mace_mpa0/220/StructureOptimization/plots.csv + hash: md5 + md5: 28d45d6c6b9fd3f9bdac018798b84a4c + size: 2716 + mace_mpa0_221_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_221_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_212/node-meta.json + hash: md5 + md5: a9927cad01a0b904b5258f85ed3c779e + size: 64 + params: + params.yaml: + mace_mpa0_221_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/221/StructureOptimization/frames.traj + hash: md5 + md5: e309d02146ef362a11ed3d058246a06d + size: 275922 + - path: nodes/mace_mpa0/221/StructureOptimization/node-meta.json + hash: md5 + md5: ce3f6c4d4160935de50a2bdd173e2e30 + size: 64 + - path: nodes/mace_mpa0/221/StructureOptimization/plots.csv + hash: md5 + md5: e7d81858499745e590a374e8102b4e2e + size: 2545 + mace_mpa0_222_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_222_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_226/node-meta.json + hash: md5 + md5: a6cc77c3168c6ee4f946baa35cb9c3f0 + size: 64 + params: + params.yaml: + mace_mpa0_222_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/222/StructureOptimization/frames.traj + hash: md5 + md5: 632fb365dd8b89d9cfff7628e7f10ee2 + size: 257228 + - path: nodes/mace_mpa0/222/StructureOptimization/node-meta.json + hash: md5 + md5: 8ceb8b63c0f4cb68a412fd1a62c08f03 + size: 64 + - path: nodes/mace_mpa0/222/StructureOptimization/plots.csv + hash: md5 + md5: aab755af66f7f1c91095da97f98ead74 + size: 2342 + mace_mpa0_223_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_223_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_213/node-meta.json + hash: md5 + md5: affafae1729aaa308ba3551d31f9a9f1 + size: 64 + params: + params.yaml: + mace_mpa0_223_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/223/StructureOptimization/frames.traj + hash: md5 + md5: b80c4a61f4285f3e85419d74bf38b222 + size: 216685 + - path: nodes/mace_mpa0/223/StructureOptimization/node-meta.json + hash: md5 + md5: f0ac38b8fa13588ac684e6e64994a4f6 + size: 64 + - path: nodes/mace_mpa0/223/StructureOptimization/plots.csv + hash: md5 + md5: d2d7b3d6f610f495163b816fc82d025b + size: 1931 + mace_mpa0_224_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_224_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_214/node-meta.json + hash: md5 + md5: d80693d8e0f63db6e56e4fc5ad451421 + size: 64 + params: + params.yaml: + mace_mpa0_224_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/224/StructureOptimization/frames.traj + hash: md5 + md5: 645287e95d41d33aa62ba3aa963b3ca7 + size: 275427 + - path: nodes/mace_mpa0/224/StructureOptimization/node-meta.json + hash: md5 + md5: 411e973a716827ee41eeed556856ea08 + size: 64 + - path: nodes/mace_mpa0/224/StructureOptimization/plots.csv + hash: md5 + md5: 35987a9fd15b88833937c5eee7acfacb + size: 2558 + mace_mpa0_225_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_225_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_227/node-meta.json + hash: md5 + md5: b3dea5e2106d6d64048dd5cd02f54903 + size: 64 + params: + params.yaml: + mace_mpa0_225_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/225/StructureOptimization/frames.traj + hash: md5 + md5: 908191fa0a223dae7fd197d53814c440 + size: 218835 + - path: nodes/mace_mpa0/225/StructureOptimization/node-meta.json + hash: md5 + md5: 0d4ad23f5cc76f18c1ad6563ee3c251e + size: 64 + - path: nodes/mace_mpa0/225/StructureOptimization/plots.csv + hash: md5 + md5: f03bab8e2514868a2e0b7e125315db32 + size: 1942 + mace_mpa0_226_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_226_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_221/node-meta.json + hash: md5 + md5: 624d4e7b8fba7483a1553a3b0dda7576 + size: 64 + params: + params.yaml: + mace_mpa0_226_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/226/StructureOptimization/frames.traj + hash: md5 + md5: 3df395b00ba69d7fd03d6404723194f8 + size: 136471 + - path: nodes/mace_mpa0/226/StructureOptimization/node-meta.json + hash: md5 + md5: fe5e17ec81457f46f884a8a52b7319e0 + size: 64 + - path: nodes/mace_mpa0/226/StructureOptimization/plots.csv + hash: md5 + md5: 21f35c2dd53b00090949315afacb3a44 + size: 1363 + mace_mpa0_227_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_227_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_238/node-meta.json + hash: md5 + md5: f225a4aa9f9a5d705fb0e22f8d13757e + size: 64 + params: + params.yaml: + mace_mpa0_227_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/227/StructureOptimization/frames.traj + hash: md5 + md5: 271fc0bc9ff6afd2f2b2c1479a3f6018 + size: 215445 + - path: nodes/mace_mpa0/227/StructureOptimization/node-meta.json + hash: md5 + md5: 0ae96519b37e0132a58567677f68219a + size: 64 + - path: nodes/mace_mpa0/227/StructureOptimization/plots.csv + hash: md5 + md5: 5c51fc984aa9ad38fe1d2a129d0ff777 + size: 1995 + mace_mpa0_228_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_228_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_232/node-meta.json + hash: md5 + md5: d96ea53340663e7380c1e68ad30be85e + size: 64 + params: + params.yaml: + mace_mpa0_228_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/228/StructureOptimization/frames.traj + hash: md5 + md5: bb286621cbbe5c90fd7d25ce8e28b1bc + size: 192517 + - path: nodes/mace_mpa0/228/StructureOptimization/node-meta.json + hash: md5 + md5: 8eefb85d953afa7ca031c59f3c828c90 + size: 64 + - path: nodes/mace_mpa0/228/StructureOptimization/plots.csv + hash: md5 + md5: cadefac8f0c4910ae287cb2aeacb2c35 + size: 1713 + mace_mpa0_229_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_229_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_222/node-meta.json + hash: md5 + md5: 070c78528405003b2b344d34e1d72ac2 + size: 64 + params: + params.yaml: + mace_mpa0_229_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/229/StructureOptimization/frames.traj + hash: md5 + md5: eb86b60ddc0ebc65a499411542dceb70 + size: 301266 + - path: nodes/mace_mpa0/229/StructureOptimization/node-meta.json + hash: md5 + md5: 5bab28802278057dd7dcfdd6f250949f + size: 64 + - path: nodes/mace_mpa0/229/StructureOptimization/plots.csv + hash: md5 + md5: 0f7e3c54210a256c5e79bc1858e1bcf1 + size: 2728 + mace_mpa0_22_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_22_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_24/node-meta.json + hash: md5 + md5: 9b96e25f40addb9e709867dfc803c49b + size: 64 + params: + params.yaml: + mace_mpa0_22_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/22/StructureOptimization/frames.traj + hash: md5 + md5: 16cc1baec71789bd8c1ac85d392e3368 + size: 245371 + - path: nodes/mace_mpa0/22/StructureOptimization/node-meta.json + hash: md5 + md5: 846795ebb2e4548fbb646f7a63820193 + size: 64 + - path: nodes/mace_mpa0/22/StructureOptimization/plots.csv + hash: md5 + md5: 865b10333f7b74572c7496e957496601 + size: 3593 + mace_mpa0_230_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_230_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_225/node-meta.json + hash: md5 + md5: f94927b647e93cb1e3632dffea4241f9 + size: 64 + params: + params.yaml: + mace_mpa0_230_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/230/StructureOptimization/frames.traj + hash: md5 + md5: 30ff1a807729e77cfb20c044cb72384a + size: 194311 + - path: nodes/mace_mpa0/230/StructureOptimization/node-meta.json + hash: md5 + md5: 560e89e93d36df2dd69646a4057bf7de + size: 64 + - path: nodes/mace_mpa0/230/StructureOptimization/plots.csv + hash: md5 + md5: 7f2667583db3f4eb64706c09001fd100 + size: 1744 + mace_mpa0_231_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_231_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_234/node-meta.json + hash: md5 + md5: fbc225a609dc5c84707e30443256c6f1 + size: 64 + params: + params.yaml: + mace_mpa0_231_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/231/StructureOptimization/frames.traj + hash: md5 + md5: 2c7658fd36c4b49044c4093ce0040c69 + size: 700149 + - path: nodes/mace_mpa0/231/StructureOptimization/node-meta.json + hash: md5 + md5: 55586c18e3e795d7fe0a193111f9a840 + size: 64 + - path: nodes/mace_mpa0/231/StructureOptimization/plots.csv + hash: md5 + md5: 110f575f85c9d940e5d07bee202378f2 + size: 6741 + mace_mpa0_232_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_232_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_229/node-meta.json + hash: md5 + md5: 7715e204f75cd4c9472cda213085ec8a + size: 64 + params: + params.yaml: + mace_mpa0_232_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/232/StructureOptimization/frames.traj + hash: md5 + md5: 5d69a7cd85a23d5be12ee76dd0d5fb06 + size: 335667 + - path: nodes/mace_mpa0/232/StructureOptimization/node-meta.json + hash: md5 + md5: e09991641c945b8921af074e66df3b70 + size: 64 + - path: nodes/mace_mpa0/232/StructureOptimization/plots.csv + hash: md5 + md5: a21a970d9bbcea560c0dca1dd32567f7 + size: 3123 + mace_mpa0_233_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_233_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_230/node-meta.json + hash: md5 + md5: c2231a09a555b6886bc6393a3c46276a + size: 64 + params: + params.yaml: + mace_mpa0_233_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/233/StructureOptimization/frames.traj + hash: md5 + md5: b897c1ed617698e00a93bb3340e66c27 + size: 716035 + - path: nodes/mace_mpa0/233/StructureOptimization/node-meta.json + hash: md5 + md5: 6dd96bc7e48b8b0228c30ba58027c176 + size: 64 + - path: nodes/mace_mpa0/233/StructureOptimization/plots.csv + hash: md5 + md5: e0c5c59912408b6df030e275ae212311 + size: 6757 + mace_mpa0_234_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_234_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_223/node-meta.json + hash: md5 + md5: 8124e42730585d4d4e90b3099f0ef994 + size: 64 + params: + params.yaml: + mace_mpa0_234_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/234/StructureOptimization/frames.traj + hash: md5 + md5: fca6d758c9a812da05ce0f22e1bf5b29 + size: 442312 + - path: nodes/mace_mpa0/234/StructureOptimization/node-meta.json + hash: md5 + md5: 5de23ccefa6f84555b021847b9fddbc5 + size: 64 + - path: nodes/mace_mpa0/234/StructureOptimization/plots.csv + hash: md5 + md5: 8a283e0386f02663805e0fcbde3f969d + size: 4126 + mace_mpa0_235_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_235_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_246/node-meta.json + hash: md5 + md5: 5c241d6db59e1687a09fb182f26c7dca + size: 64 + params: + params.yaml: + mace_mpa0_235_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/235/StructureOptimization/frames.traj + hash: md5 + md5: 6c87fba7750d6e59a985ab694aa37b29 + size: 352708 + - path: nodes/mace_mpa0/235/StructureOptimization/node-meta.json + hash: md5 + md5: 27804cc313c8b4f59d195cdb95d99439 + size: 64 + - path: nodes/mace_mpa0/235/StructureOptimization/plots.csv + hash: md5 + md5: 7e0d5aef55124cc6198cd21c88d73b48 + size: 3287 + mace_mpa0_236_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_236_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_241/node-meta.json + hash: md5 + md5: f896e809f2210e4f2c7dbec4ab6aedb1 + size: 64 + params: + params.yaml: + mace_mpa0_236_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/236/StructureOptimization/frames.traj + hash: md5 + md5: 60e423f7ec84223624f4d05c120a6ae8 + size: 260685 + - path: nodes/mace_mpa0/236/StructureOptimization/node-meta.json + hash: md5 + md5: 804b4d1ee445728c32f709216f8d9b13 + size: 64 + - path: nodes/mace_mpa0/236/StructureOptimization/plots.csv + hash: md5 + md5: e295c1797c9c2c04396916273c39fe99 + size: 2388 + mace_mpa0_237_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_237_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_235/node-meta.json + hash: md5 + md5: 6c604760c9849078faae440a594992e3 + size: 64 + params: + params.yaml: + mace_mpa0_237_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/237/StructureOptimization/frames.traj + hash: md5 + md5: a95ebf128ae9c4308b3c27e395527938 + size: 216339 + - path: nodes/mace_mpa0/237/StructureOptimization/node-meta.json + hash: md5 + md5: 5bd14b98a24b433198b421c1b269fbc7 + size: 64 + - path: nodes/mace_mpa0/237/StructureOptimization/plots.csv + hash: md5 + md5: f3a6ef13e9e433f9e9eb67447be3c8d2 + size: 1930 + mace_mpa0_238_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_238_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_245/node-meta.json + hash: md5 + md5: 0abd8d6a142f61cf028a9e260ed5a7a3 + size: 64 + params: + params.yaml: + mace_mpa0_238_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/238/StructureOptimization/frames.traj + hash: md5 + md5: 147fa7130faf5b95414b89de4a364511 + size: 227742 + - path: nodes/mace_mpa0/238/StructureOptimization/node-meta.json + hash: md5 + md5: 94b23eff333cd75d661e1918f4c00f77 + size: 64 + - path: nodes/mace_mpa0/238/StructureOptimization/plots.csv + hash: md5 + md5: fcce91f88e9b5a3bb5d25508c969169f + size: 2070 + mace_mpa0_239_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_239_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_236/node-meta.json + hash: md5 + md5: c489fd63994841e7f0ae69442aea1280 + size: 64 + params: + params.yaml: + mace_mpa0_239_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/239/StructureOptimization/frames.traj + hash: md5 + md5: 7bbdbe1397a42d8cd331f214a1ca06d1 + size: 456567 + - path: nodes/mace_mpa0/239/StructureOptimization/node-meta.json + hash: md5 + md5: 19d7896fd0715332dd2a259eec96b9cd + size: 64 + - path: nodes/mace_mpa0/239/StructureOptimization/plots.csv + hash: md5 + md5: 4de1198a732e2761c30f55d7c81ebc1e + size: 4232 + mace_mpa0_23_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_23_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_23/node-meta.json + hash: md5 + md5: 89fa7872b48d35c334de09b2b7538b3e + size: 64 + params: + params.yaml: + mace_mpa0_23_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/23/StructureOptimization/frames.traj + hash: md5 + md5: 51fe13f279d20a63664df6ab9603f740 + size: 87262 + - path: nodes/mace_mpa0/23/StructureOptimization/node-meta.json + hash: md5 + md5: fec65f6cee872323e331b9354fe79ec4 + size: 64 + - path: nodes/mace_mpa0/23/StructureOptimization/plots.csv + hash: md5 + md5: ed67af0320a310b9047226da1858c9f3 + size: 1362 + mace_mpa0_240_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_240_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_242/node-meta.json + hash: md5 + md5: e8f3c4ef2ec1fa7167f42b97ba577adb + size: 64 + params: + params.yaml: + mace_mpa0_240_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/240/StructureOptimization/frames.traj + hash: md5 + md5: e1336e366aacc822ffcc6ef17b5c43c9 + size: 214219 + - path: nodes/mace_mpa0/240/StructureOptimization/node-meta.json + hash: md5 + md5: 7d1d9f642b3c1fb6e0c8fdb2c4b9c1cf + size: 64 + - path: nodes/mace_mpa0/240/StructureOptimization/plots.csv + hash: md5 + md5: b0ebd4d59865294cc311ed501bb8cda2 + size: 1916 + mace_mpa0_241_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_241_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_233/node-meta.json + hash: md5 + md5: cc11ca2e556bf5c6ad6142a363d7d85c + size: 64 + params: + params.yaml: + mace_mpa0_241_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/241/StructureOptimization/frames.traj + hash: md5 + md5: cee37a4acc9cfab60612d669b1693c16 + size: 183530 + - path: nodes/mace_mpa0/241/StructureOptimization/node-meta.json + hash: md5 + md5: 90739a7f44c94ca0d7e908ac2c194f2a + size: 64 + - path: nodes/mace_mpa0/241/StructureOptimization/plots.csv + hash: md5 + md5: 3f173a0af78fc55006d358efe20e0325 + size: 1683 + mace_mpa0_242_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_242_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_231/node-meta.json + hash: md5 + md5: 31bf7911e2e032a40fc3b5cba7a94b24 + size: 64 + params: + params.yaml: + mace_mpa0_242_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/242/StructureOptimization/frames.traj + hash: md5 + md5: 980c696e628d32116c3d63661743e9fc + size: 219148 + - path: nodes/mace_mpa0/242/StructureOptimization/node-meta.json + hash: md5 + md5: deea27bfb8ce7da481af6eb7c864c97c + size: 64 + - path: nodes/mace_mpa0/242/StructureOptimization/plots.csv + hash: md5 + md5: 804fb5ebadc70beedea5a69438ff0e2c + size: 2011 + mace_mpa0_243_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_243_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_240/node-meta.json + hash: md5 + md5: 77773163e3cdda36cd6d459981d73cf2 + size: 64 + params: + params.yaml: + mace_mpa0_243_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/243/StructureOptimization/frames.traj + hash: md5 + md5: e0027e2feb3ea878d5c2485569736585 + size: 202705 + - path: nodes/mace_mpa0/243/StructureOptimization/node-meta.json + hash: md5 + md5: 21eefd7e0c416d4ed6c7896ea625caac + size: 64 + - path: nodes/mace_mpa0/243/StructureOptimization/plots.csv + hash: md5 + md5: 754f8c0681446df57f87c1b4f164d507 + size: 1778 + mace_mpa0_244_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_244_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_243/node-meta.json + hash: md5 + md5: f09ba4ee28c3759d04ab708504d30fb3 + size: 64 + params: + params.yaml: + mace_mpa0_244_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/244/StructureOptimization/frames.traj + hash: md5 + md5: c2f1016aeed78496aeecef90e3168aea + size: 460193 + - path: nodes/mace_mpa0/244/StructureOptimization/node-meta.json + hash: md5 + md5: 9eb95cba59ecf560c4d8c97ee648ef1b + size: 64 + - path: nodes/mace_mpa0/244/StructureOptimization/plots.csv + hash: md5 + md5: a87e5d41d8b1e5156b67f1c32af3d544 + size: 4278 + mace_mpa0_245_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_245_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_239/node-meta.json + hash: md5 + md5: c60b4cb9008df719b0be454c930c3b91 + size: 64 + params: + params.yaml: + mace_mpa0_245_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/245/StructureOptimization/frames.traj + hash: md5 + md5: 62067379a4df3b45193eac4da9720936 + size: 315445 + - path: nodes/mace_mpa0/245/StructureOptimization/node-meta.json + hash: md5 + md5: aeadc8adbb3f18bb68b76a1e74ef1e85 + size: 64 + - path: nodes/mace_mpa0/245/StructureOptimization/plots.csv + hash: md5 + md5: ba018725e41baedb93a1559af4cfcd3f + size: 2918 + mace_mpa0_246_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_246_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_244/node-meta.json + hash: md5 + md5: e6e1bdce9bf6f9e27fdf2e1504dab931 + size: 64 + params: + params.yaml: + mace_mpa0_246_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/246/StructureOptimization/frames.traj + hash: md5 + md5: 7d2ba076f62bb3976112432ba8114844 + size: 163684 + - path: nodes/mace_mpa0/246/StructureOptimization/node-meta.json + hash: md5 + md5: dbe693c7647f7f116c62b07a26e72917 + size: 64 + - path: nodes/mace_mpa0/246/StructureOptimization/plots.csv + hash: md5 + md5: 655dbc8be86fab3c088a812c68594938 + size: 1451 + mace_mpa0_247_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_247_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_252/node-meta.json + hash: md5 + md5: 99aea4151be6a2879458fc5dd7504f91 + size: 64 + params: + params.yaml: + mace_mpa0_247_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/247/StructureOptimization/frames.traj + hash: md5 + md5: fc2cb23fb2dbfdf8397a06e14c008538 + size: 708376 + - path: nodes/mace_mpa0/247/StructureOptimization/node-meta.json + hash: md5 + md5: a08ddefb2fcf5c82fe491fa05da6b141 + size: 64 + - path: nodes/mace_mpa0/247/StructureOptimization/plots.csv + hash: md5 + md5: 8e80288aa123698fece4042b41a503f1 + size: 6627 + mace_mpa0_248_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_248_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_272/node-meta.json + hash: md5 + md5: 83d8e61b73b3512b2a278f39c08299dc + size: 64 + params: + params.yaml: + mace_mpa0_248_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/248/StructureOptimization/frames.traj + hash: md5 + md5: 59e1e0f8efb14ed752b42afb94b2bb93 + size: 292650 + - path: nodes/mace_mpa0/248/StructureOptimization/node-meta.json + hash: md5 + md5: 5c37bfe60781a00bb4432e23aa20f634 + size: 64 + - path: nodes/mace_mpa0/248/StructureOptimization/plots.csv + hash: md5 + md5: e63e2afd776ad0037d6266c5ee37c68e + size: 2735 + mace_mpa0_249_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_249_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_237/node-meta.json + hash: md5 + md5: f438f280fff298d799741698267afdcf + size: 64 + params: + params.yaml: + mace_mpa0_249_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/249/StructureOptimization/frames.traj + hash: md5 + md5: 49433c092dbc7e0824033e7d4861469c + size: 195879 + - path: nodes/mace_mpa0/249/StructureOptimization/node-meta.json + hash: md5 + md5: 142e49fce50ea3d463c6c7fd25cd554c + size: 64 + - path: nodes/mace_mpa0/249/StructureOptimization/plots.csv + hash: md5 + md5: dcc2a5b9b5e96fda35003038d7a077b9 + size: 1755 + mace_mpa0_24_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_24_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_21/node-meta.json + hash: md5 + md5: 21259eddae18268ade2947b14eec9f14 + size: 64 + params: + params.yaml: + mace_mpa0_24_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/24/StructureOptimization/frames.traj + hash: md5 + md5: 3aa2255532fb1d9344a6fb5f17578d23 + size: 132021 + - path: nodes/mace_mpa0/24/StructureOptimization/node-meta.json + hash: md5 + md5: bbfe164e1a6dd4bff7476621e5001408 + size: 64 + - path: nodes/mace_mpa0/24/StructureOptimization/plots.csv + hash: md5 + md5: 5a8bcbd9496e914ed39a2525eea04e1c + size: 1868 + mace_mpa0_250_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_250_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_247/node-meta.json + hash: md5 + md5: 1b1fb84429e638455118e6df9a75aadf + size: 64 + params: + params.yaml: + mace_mpa0_250_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/250/StructureOptimization/frames.traj + hash: md5 + md5: 5d161fc621880b81106daf74014539a4 + size: 189437 + - path: nodes/mace_mpa0/250/StructureOptimization/node-meta.json + hash: md5 + md5: 9b1953832ea097723db05ee70b3506c2 + size: 64 + - path: nodes/mace_mpa0/250/StructureOptimization/plots.csv + hash: md5 + md5: b052a1d12adde69922906f4589b79b51 + size: 1677 + mace_mpa0_251_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_251_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_259/node-meta.json + hash: md5 + md5: 4385766252e6c82c4b2edad435a9d18f + size: 64 + params: + params.yaml: + mace_mpa0_251_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/251/StructureOptimization/frames.traj + hash: md5 + md5: 847278db7eefcc519d9febab94dc4202 + size: 451147 + - path: nodes/mace_mpa0/251/StructureOptimization/node-meta.json + hash: md5 + md5: 170b4d2094ac9addeec513649ed616bb + size: 64 + - path: nodes/mace_mpa0/251/StructureOptimization/plots.csv + hash: md5 + md5: 349f0fe837fbe7b3e5fc38b84c9f292b + size: 4238 + mace_mpa0_252_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_252_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_251/node-meta.json + hash: md5 + md5: 07fd956243ffaa4fde26fa808bddf077 + size: 64 + params: + params.yaml: + mace_mpa0_252_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/252/StructureOptimization/frames.traj + hash: md5 + md5: 3689751d80200e2c3d0b4130c0dd3be2 + size: 708718 + - path: nodes/mace_mpa0/252/StructureOptimization/node-meta.json + hash: md5 + md5: d2f1734e1babff56b3aaaa082499cd9a + size: 64 + - path: nodes/mace_mpa0/252/StructureOptimization/plots.csv + hash: md5 + md5: 2ddaf49c8ae4ff4b245eda3427b7a5ac + size: 6716 + mace_mpa0_253_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_253_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_248/node-meta.json + hash: md5 + md5: b2332d88d63d78c2ec48a4dc6fe1b10f + size: 64 + params: + params.yaml: + mace_mpa0_253_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/253/StructureOptimization/frames.traj + hash: md5 + md5: 443554dcd545e483450f605c8a837f25 + size: 183760 + - path: nodes/mace_mpa0/253/StructureOptimization/node-meta.json + hash: md5 + md5: 5d62f35e64889f80db89c145273453d1 + size: 64 + - path: nodes/mace_mpa0/253/StructureOptimization/plots.csv + hash: md5 + md5: 00addd68e07b01ae366ad60be1ac3605 + size: 1638 + mace_mpa0_254_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_254_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_249/node-meta.json + hash: md5 + md5: d5b15a43a669b2f46768fba54bdbcc1f + size: 64 + params: + params.yaml: + mace_mpa0_254_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/254/StructureOptimization/frames.traj + hash: md5 + md5: cb40078695e1f281d17e9c931021cc02 + size: 213300 + - path: nodes/mace_mpa0/254/StructureOptimization/node-meta.json + hash: md5 + md5: 11493485d53c125612827d42770c97ad + size: 64 + - path: nodes/mace_mpa0/254/StructureOptimization/plots.csv + hash: md5 + md5: f2c136f376e6337d29cd3ec4cb683978 + size: 1986 + mace_mpa0_255_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_255_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_256/node-meta.json + hash: md5 + md5: 77dc220da7b8c2bae9a608f4db5e8756 + size: 64 + params: + params.yaml: + mace_mpa0_255_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/255/StructureOptimization/frames.traj + hash: md5 + md5: c29fb8773defd4ec6513aaa5a256b9aa + size: 138177 + - path: nodes/mace_mpa0/255/StructureOptimization/node-meta.json + hash: md5 + md5: bbac52b3acf98a9e9b67fc2403625040 + size: 64 + - path: nodes/mace_mpa0/255/StructureOptimization/plots.csv + hash: md5 + md5: dbbd049ad0be883df27488c08997aa7c + size: 1349 + mace_mpa0_256_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_256_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_254/node-meta.json + hash: md5 + md5: bc11c27427ae3999c5d821e8d76bf5e3 + size: 64 + params: + params.yaml: + mace_mpa0_256_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/256/StructureOptimization/frames.traj + hash: md5 + md5: 663a7e0aa4ea67d7ea974c4255f90257 + size: 290875 + - path: nodes/mace_mpa0/256/StructureOptimization/node-meta.json + hash: md5 + md5: e4dd6c034a2733d1ffcf6e9d9d136993 + size: 64 + - path: nodes/mace_mpa0/256/StructureOptimization/plots.csv + hash: md5 + md5: 4d93349d03d9d7766736ca23f9621360 + size: 2633 + mace_mpa0_257_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_257_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_255/node-meta.json + hash: md5 + md5: cdd828eecb92ec9cfc33cc48b5b3c816 + size: 64 + params: + params.yaml: + mace_mpa0_257_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/257/StructureOptimization/frames.traj + hash: md5 + md5: c1cc249b00842a70f73bf4657ebfbfe2 + size: 207799 + - path: nodes/mace_mpa0/257/StructureOptimization/node-meta.json + hash: md5 + md5: c6b2223e7cf84a95fb542cd099b71b90 + size: 64 + - path: nodes/mace_mpa0/257/StructureOptimization/plots.csv + hash: md5 + md5: 87b78cb6afaa117bdd0fef8ee7f39cbe + size: 1878 + mace_mpa0_258_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_258_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_250/node-meta.json + hash: md5 + md5: a3bc182c5de2f61532fc02d61ce72ea3 + size: 64 + params: + params.yaml: + mace_mpa0_258_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/258/StructureOptimization/frames.traj + hash: md5 + md5: 9ffb44c56886751c1910a58db499d97e + size: 305459 + - path: nodes/mace_mpa0/258/StructureOptimization/node-meta.json + hash: md5 + md5: 94ea6a9e761424ca025d6ab27429a27e + size: 64 + - path: nodes/mace_mpa0/258/StructureOptimization/plots.csv + hash: md5 + md5: dd0a31718a453c15c4c27cf7725d7ab5 + size: 2805 + mace_mpa0_259_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_259_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_263/node-meta.json + hash: md5 + md5: 2c2d8dd3b7f1a12fc43463d4a46e4a5f + size: 64 + params: + params.yaml: + mace_mpa0_259_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/259/StructureOptimization/frames.traj + hash: md5 + md5: 9d337c0aef787a9d07bc16557c65fc7b + size: 248276 + - path: nodes/mace_mpa0/259/StructureOptimization/node-meta.json + hash: md5 + md5: f9230945fc176dffa5650e19dd323113 + size: 64 + - path: nodes/mace_mpa0/259/StructureOptimization/plots.csv + hash: md5 + md5: f59c6591d7c5c65e4e4dce3dba53813a + size: 2280 + mace_mpa0_25_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_25_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_22/node-meta.json + hash: md5 + md5: ff7432d9d223052bf861e337ddbe3b8e + size: 64 + params: + params.yaml: + mace_mpa0_25_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/25/StructureOptimization/frames.traj + hash: md5 + md5: dc9e5ba5a112e6da5e7527f440edf42b + size: 295133 + - path: nodes/mace_mpa0/25/StructureOptimization/node-meta.json + hash: md5 + md5: edb583e9f5c19ed594ea3dc8fdc37803 + size: 64 + - path: nodes/mace_mpa0/25/StructureOptimization/plots.csv + hash: md5 + md5: 08cbe10d0629e33d60b901c363f3d8f7 + size: 4498 + mace_mpa0_260_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_260_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_269/node-meta.json + hash: md5 + md5: 2b92c296caec1436f5bd1d17d5595f25 + size: 64 + params: + params.yaml: + mace_mpa0_260_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/260/StructureOptimization/frames.traj + hash: md5 + md5: 0a9b61bd493a7edfbd6f66479e470574 + size: 251290 + - path: nodes/mace_mpa0/260/StructureOptimization/node-meta.json + hash: md5 + md5: 2d1f84ce8e928bcb1a40701ae8b0c383 + size: 64 + - path: nodes/mace_mpa0/260/StructureOptimization/plots.csv + hash: md5 + md5: e76c54b33dd0a02fe30da9b061486ec6 + size: 2299 + mace_mpa0_261_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_261_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_260/node-meta.json + hash: md5 + md5: 59de72aecdea4d81ba3e301de9b068b8 + size: 64 + params: + params.yaml: + mace_mpa0_261_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/261/StructureOptimization/frames.traj + hash: md5 + md5: b7beca7120254dcc63d60dc5a942b154 + size: 421555 + - path: nodes/mace_mpa0/261/StructureOptimization/node-meta.json + hash: md5 + md5: 916622840fdd8ec74e68cc1c30df3313 + size: 64 + - path: nodes/mace_mpa0/261/StructureOptimization/plots.csv + hash: md5 + md5: b11ec8c06f0d950cc2d0e784f2a04d10 + size: 3937 + mace_mpa0_262_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_262_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_266/node-meta.json + hash: md5 + md5: b14cf42d1fd3cc7968ec64c80aec9b86 + size: 64 + params: + params.yaml: + mace_mpa0_262_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/262/StructureOptimization/frames.traj + hash: md5 + md5: 3fb8e79a3afc8269faca0f19dbd18ed6 + size: 189405 + - path: nodes/mace_mpa0/262/StructureOptimization/node-meta.json + hash: md5 + md5: 6335d29f47af8342e83ef14582e72bc7 + size: 64 + - path: nodes/mace_mpa0/262/StructureOptimization/plots.csv + hash: md5 + md5: 8483659352e8bbb8c62235e33f137742 + size: 1681 + mace_mpa0_263_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_263_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_258/node-meta.json + hash: md5 + md5: a29042849ffc499cb515ddf3dc63e56b + size: 64 + params: + params.yaml: + mace_mpa0_263_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/263/StructureOptimization/frames.traj + hash: md5 + md5: ddde5915804da7831fc351b832a63436 + size: 252839 + - path: nodes/mace_mpa0/263/StructureOptimization/node-meta.json + hash: md5 + md5: 90f7128830313c9dc25280ccbecdeadf + size: 64 + - path: nodes/mace_mpa0/263/StructureOptimization/plots.csv + hash: md5 + md5: 45f71f8513705229a5d545a63efdecc8 + size: 2257 + mace_mpa0_264_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_264_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_257/node-meta.json + hash: md5 + md5: 2be3b98caae25350e4cb84654574e87d + size: 64 + params: + params.yaml: + mace_mpa0_264_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/264/StructureOptimization/frames.traj + hash: md5 + md5: f883a292783ed28cf57ad78d0f43300f + size: 214549 + - path: nodes/mace_mpa0/264/StructureOptimization/node-meta.json + hash: md5 + md5: 156fbba6674654ac1c0bc84a76cd7ff8 + size: 64 + - path: nodes/mace_mpa0/264/StructureOptimization/plots.csv + hash: md5 + md5: 913911839b72be152318d1104c585340 + size: 1918 + mace_mpa0_265_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_265_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_261/node-meta.json + hash: md5 + md5: cd62faa52e7dbab4b1b1f6ec7aa849b3 + size: 64 + params: + params.yaml: + mace_mpa0_265_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/265/StructureOptimization/frames.traj + hash: md5 + md5: bf5f9a53000aeebc6ad1a0a81b6f9028 + size: 196852 + - path: nodes/mace_mpa0/265/StructureOptimization/node-meta.json + hash: md5 + md5: 0fe395d2ce02cf84673368cd484ee429 + size: 64 + - path: nodes/mace_mpa0/265/StructureOptimization/plots.csv + hash: md5 + md5: 2f8c251113935fd3c3e37f3352918908 + size: 1819 + mace_mpa0_266_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_266_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_262/node-meta.json + hash: md5 + md5: c0dccdb3b6dddeaa7e1adb9658704bfa + size: 64 + params: + params.yaml: + mace_mpa0_266_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/266/StructureOptimization/frames.traj + hash: md5 + md5: 744bac2178d7cf99812f1d1aab870dce + size: 219165 + - path: nodes/mace_mpa0/266/StructureOptimization/node-meta.json + hash: md5 + md5: dafab69183b8f3357e514e96fa751fb9 + size: 64 + - path: nodes/mace_mpa0/266/StructureOptimization/plots.csv + hash: md5 + md5: 788b8ae689abab5dc7062d51343c888e + size: 2020 + mace_mpa0_267_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_267_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_264/node-meta.json + hash: md5 + md5: 0a5ddb86076a642571123c5f9eaeef64 + size: 64 + params: + params.yaml: + mace_mpa0_267_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/267/StructureOptimization/frames.traj + hash: md5 + md5: 776609876532f7b9127c41bacd42c238 + size: 189427 + - path: nodes/mace_mpa0/267/StructureOptimization/node-meta.json + hash: md5 + md5: 074c40ceee409b41ca5b3fe0f03da176 + size: 64 + - path: nodes/mace_mpa0/267/StructureOptimization/plots.csv + hash: md5 + md5: 65f9da591c6bb91e88d63dc944c6a455 + size: 1681 + mace_mpa0_268_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_268_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_287/node-meta.json + hash: md5 + md5: e98779c045d8e916fcd173ae2ea0ced7 + size: 64 + params: + params.yaml: + mace_mpa0_268_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/268/StructureOptimization/frames.traj + hash: md5 + md5: 20aa0c5d9aabaad2de53cfd5ebb38766 + size: 505169 + - path: nodes/mace_mpa0/268/StructureOptimization/node-meta.json + hash: md5 + md5: 9fa3d3eae78a246c108a2d661b87e5f3 + size: 64 + - path: nodes/mace_mpa0/268/StructureOptimization/plots.csv + hash: md5 + md5: f197d81b0052e2bef0a596040dc7d41b + size: 4732 + mace_mpa0_269_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_269_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_268/node-meta.json + hash: md5 + md5: e1006b9ff61e66eaef82741b59267d1e + size: 64 + params: + params.yaml: + mace_mpa0_269_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/269/StructureOptimization/frames.traj + hash: md5 + md5: f7f6da6d2eecb0640f81a9c9801accf4 + size: 694096 + - path: nodes/mace_mpa0/269/StructureOptimization/node-meta.json + hash: md5 + md5: bae3a67ebbde143c641dc08b3a45511f + size: 64 + - path: nodes/mace_mpa0/269/StructureOptimization/plots.csv + hash: md5 + md5: ae48ddd61cd3630d1c8217735d281ddc + size: 6697 + mace_mpa0_26_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_26_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_25/node-meta.json + hash: md5 + md5: fdf3c2777daa2f283d63b2566c288107 + size: 64 + params: + params.yaml: + mace_mpa0_26_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/26/StructureOptimization/frames.traj + hash: md5 + md5: fda90ac79d59533c9dd57c4ce7c980a6 + size: 86482 + - path: nodes/mace_mpa0/26/StructureOptimization/node-meta.json + hash: md5 + md5: 3bc174d332e56d81780cd5f6208949c5 + size: 64 + - path: nodes/mace_mpa0/26/StructureOptimization/plots.csv + hash: md5 + md5: a7af1b01d52976dd9a4e24a9a671cdb0 + size: 1394 + mace_mpa0_270_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_270_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_265/node-meta.json + hash: md5 + md5: bb869f8da618bc2624c7e9bab7fb0c4d + size: 64 + params: + params.yaml: + mace_mpa0_270_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/270/StructureOptimization/frames.traj + hash: md5 + md5: fe0c46b5ab2026fed7b123cb50560024 + size: 271854 + - path: nodes/mace_mpa0/270/StructureOptimization/node-meta.json + hash: md5 + md5: 5574e6aba13fec15e10d22ce957efaec + size: 64 + - path: nodes/mace_mpa0/270/StructureOptimization/plots.csv + hash: md5 + md5: 6eca2ad08d5d8a3f94d9ae94734c1957 + size: 2507 + mace_mpa0_271_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_271_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_267/node-meta.json + hash: md5 + md5: 91a50cfac688a5f7587a3425b77fb0ca + size: 64 + params: + params.yaml: + mace_mpa0_271_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/271/StructureOptimization/frames.traj + hash: md5 + md5: ea473c16fb245515a49e7f746366b0ac + size: 716066 + - path: nodes/mace_mpa0/271/StructureOptimization/node-meta.json + hash: md5 + md5: b2c0a135fef9975943206bb171dbdaac + size: 64 + - path: nodes/mace_mpa0/271/StructureOptimization/plots.csv + hash: md5 + md5: 006490ca431223e8154079314d775609 + size: 6745 + mace_mpa0_272_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_272_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_273/node-meta.json + hash: md5 + md5: 03880c647e0cbcbf235cd857616acc55 + size: 64 + params: + params.yaml: + mace_mpa0_272_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/272/StructureOptimization/frames.traj + hash: md5 + md5: 670fc2b360609515c67b8a43cbe009e4 + size: 435195 + - path: nodes/mace_mpa0/272/StructureOptimization/node-meta.json + hash: md5 + md5: 508abaa5401ebf745091296efc313aa1 + size: 64 + - path: nodes/mace_mpa0/272/StructureOptimization/plots.csv + hash: md5 + md5: a8374b5abee239b76641bd19e734644d + size: 4095 + mace_mpa0_273_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_273_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_271/node-meta.json + hash: md5 + md5: 49f8075b535d834e5d88ac4ffb3b0b11 + size: 64 + params: + params.yaml: + mace_mpa0_273_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/273/StructureOptimization/frames.traj + hash: md5 + md5: 13d174589554f481347728a412df5f74 + size: 213645 + - path: nodes/mace_mpa0/273/StructureOptimization/node-meta.json + hash: md5 + md5: d15160352ab0cd427a14199fd02f894f + size: 64 + - path: nodes/mace_mpa0/273/StructureOptimization/plots.csv + hash: md5 + md5: de421c1078917a885c995e36b04bca1c + size: 1881 + mace_mpa0_274_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_274_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_274/node-meta.json + hash: md5 + md5: 1bff29e29170e1bf471deb4edbbdfa4b + size: 64 + params: + params.yaml: + mace_mpa0_274_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/274/StructureOptimization/frames.traj + hash: md5 + md5: 0ecad5612d4c75b5aa768172f7da9821 + size: 215139 + - path: nodes/mace_mpa0/274/StructureOptimization/node-meta.json + hash: md5 + md5: add6db0ffcd4507f5ed87fdba2317ba8 + size: 64 + - path: nodes/mace_mpa0/274/StructureOptimization/plots.csv + hash: md5 + md5: 46b77dd86576e8842c4a037b43e5ebea + size: 1904 + mace_mpa0_275_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_275_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_277/node-meta.json + hash: md5 + md5: b99eaa450afa005e8e8e054eaed8a7e4 + size: 64 + params: + params.yaml: + mace_mpa0_275_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/275/StructureOptimization/frames.traj + hash: md5 + md5: 3515acf9c68922d201a88c6638a0cc82 + size: 379949 + - path: nodes/mace_mpa0/275/StructureOptimization/node-meta.json + hash: md5 + md5: 3d2e31ca9412007c0062e54185340049 + size: 64 + - path: nodes/mace_mpa0/275/StructureOptimization/plots.csv + hash: md5 + md5: 53e946b3defe648f5cdeb801911ca579 + size: 3551 + mace_mpa0_276_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_276_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_275/node-meta.json + hash: md5 + md5: 9b142e168b215a9d4566d9b6977fc8c7 + size: 64 + params: + params.yaml: + mace_mpa0_276_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/276/StructureOptimization/frames.traj + hash: md5 + md5: 407385515348d62063b948b86ccecac6 + size: 192826 + - path: nodes/mace_mpa0/276/StructureOptimization/node-meta.json + hash: md5 + md5: a5817b1b26f3bda679010c254755dfcb + size: 64 + - path: nodes/mace_mpa0/276/StructureOptimization/plots.csv + hash: md5 + md5: 88b52c7de970daf45aa8ee6f7a14507c + size: 1715 + mace_mpa0_277_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_277_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_278/node-meta.json + hash: md5 + md5: 215e408c4318ad06b6cf5597da6c9ad7 + size: 64 + params: + params.yaml: + mace_mpa0_277_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/277/StructureOptimization/frames.traj + hash: md5 + md5: 2b38cf15597dcd5f6074e6000d1d61aa + size: 261507 + - path: nodes/mace_mpa0/277/StructureOptimization/node-meta.json + hash: md5 + md5: e4692e2a45e4ca178ecba12c26d4908b + size: 64 + - path: nodes/mace_mpa0/277/StructureOptimization/plots.csv + hash: md5 + md5: 7fd23dd4f96045846d5d976db31f721a + size: 2391 + mace_mpa0_278_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_278_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_276/node-meta.json + hash: md5 + md5: ce160c165c63bbfc70553534f5f114ec + size: 64 + params: + params.yaml: + mace_mpa0_278_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/278/StructureOptimization/frames.traj + hash: md5 + md5: 838dc52dac4af7a0bfa4257a1f545bab + size: 470010 + - path: nodes/mace_mpa0/278/StructureOptimization/node-meta.json + hash: md5 + md5: 76db67297d5886445fbfdb6eafab49e8 + size: 64 + - path: nodes/mace_mpa0/278/StructureOptimization/plots.csv + hash: md5 + md5: 4a66c514224e5018d5c81eeea7894dbf + size: 4391 + mace_mpa0_279_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_279_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_279/node-meta.json + hash: md5 + md5: cfe91d557213ca7f267da7ce913e705a + size: 64 + params: + params.yaml: + mace_mpa0_279_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/279/StructureOptimization/frames.traj + hash: md5 + md5: 27407ff28ec419fa64d38c0a8f2fc0f9 + size: 207585 + - path: nodes/mace_mpa0/279/StructureOptimization/node-meta.json + hash: md5 + md5: 54c5f46da6fdfaf435a008f941509267 + size: 64 + - path: nodes/mace_mpa0/279/StructureOptimization/plots.csv + hash: md5 + md5: 511c51b140c6c85030e0818cd60b2d7b + size: 1875 + mace_mpa0_27_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_27_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_26/node-meta.json + hash: md5 + md5: 422882648cda7468f10a0368d05d779f + size: 64 + params: + params.yaml: + mace_mpa0_27_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/27/StructureOptimization/frames.traj + hash: md5 + md5: 280bfb775a298f9c3a88609d7b53cbb8 + size: 272626 + - path: nodes/mace_mpa0/27/StructureOptimization/node-meta.json + hash: md5 + md5: f372d7a056df0b0d4a504d52a866805b + size: 64 + - path: nodes/mace_mpa0/27/StructureOptimization/plots.csv + hash: md5 + md5: 1b75b149475113bc421b35cb7bb482e9 + size: 4045 + mace_mpa0_280_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_280_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_270/node-meta.json + hash: md5 + md5: 58758f1b28d57f5d568c9b4bf706cb54 + size: 64 + params: + params.yaml: + mace_mpa0_280_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/280/StructureOptimization/frames.traj + hash: md5 + md5: f69a11ec7290deb1ebbe7b2ef6f84ff5 + size: 196641 + - path: nodes/mace_mpa0/280/StructureOptimization/node-meta.json + hash: md5 + md5: b48ec368d3838998aa880f18304a3739 + size: 64 + - path: nodes/mace_mpa0/280/StructureOptimization/plots.csv + hash: md5 + md5: 4ad4ada5f70881bdaeb8e006d08a71c1 + size: 1781 + mace_mpa0_281_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_281_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_283/node-meta.json + hash: md5 + md5: 5eb76f4d670b83d227905101df2fb394 + size: 64 + params: + params.yaml: + mace_mpa0_281_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/281/StructureOptimization/frames.traj + hash: md5 + md5: e990f00a80e4f377834c89474bfd20b3 + size: 218712 + - path: nodes/mace_mpa0/281/StructureOptimization/node-meta.json + hash: md5 + md5: 59a4e36932996f2d0dfb3db7c522cb63 + size: 64 + - path: nodes/mace_mpa0/281/StructureOptimization/plots.csv + hash: md5 + md5: e556688bc749ba2337126456692937df + size: 2007 + mace_mpa0_282_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_282_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_281/node-meta.json + hash: md5 + md5: 36289f24447e527577b0ad3d6c2be115 + size: 64 + params: + params.yaml: + mace_mpa0_282_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/282/StructureOptimization/frames.traj + hash: md5 + md5: 3d28defeb2c2ec07dcfa574fe95cbc77 + size: 185720 + - path: nodes/mace_mpa0/282/StructureOptimization/node-meta.json + hash: md5 + md5: f7aa4ee0cff66da68adaa2c359d82747 + size: 64 + - path: nodes/mace_mpa0/282/StructureOptimization/plots.csv + hash: md5 + md5: c6401fb46bb0f2003216228cf5bf6882 + size: 1658 + mace_mpa0_283_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_283_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_280/node-meta.json + hash: md5 + md5: 68fb67ea3eac3ead941dac4da5d74c52 + size: 64 + params: + params.yaml: + mace_mpa0_283_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/283/StructureOptimization/frames.traj + hash: md5 + md5: 76ab5d62bfca370d29324ca038f3570d + size: 218545 + - path: nodes/mace_mpa0/283/StructureOptimization/node-meta.json + hash: md5 + md5: f5c1ae78cf2dfb5ea92968fd75a834a9 + size: 64 + - path: nodes/mace_mpa0/283/StructureOptimization/plots.csv + hash: md5 + md5: bcd96bb62cb75264c41d1a58a5a7736d + size: 1939 + mace_mpa0_284_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_284_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_282/node-meta.json + hash: md5 + md5: 4cf8cc972490f6c48a338087602f2e46 + size: 64 + params: + params.yaml: + mace_mpa0_284_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/284/StructureOptimization/frames.traj + hash: md5 + md5: 00dba18c770d4b6b2f7f526cc9e061bd + size: 700142 + - path: nodes/mace_mpa0/284/StructureOptimization/node-meta.json + hash: md5 + md5: 6e04c5a0bde18877543cb7a78efae829 + size: 64 + - path: nodes/mace_mpa0/284/StructureOptimization/plots.csv + hash: md5 + md5: e8321d84e06c14731a3bfd05a2238c11 + size: 6749 + mace_mpa0_285_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_285_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_284/node-meta.json + hash: md5 + md5: 27680ac40f47606931921812d34d4060 + size: 64 + params: + params.yaml: + mace_mpa0_285_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/285/StructureOptimization/frames.traj + hash: md5 + md5: 53888facc0d7d4c2a6e23a4d25d6e724 + size: 244855 + - path: nodes/mace_mpa0/285/StructureOptimization/node-meta.json + hash: md5 + md5: 36a54b441f61c594f8af48dc6d0dfc45 + size: 64 + - path: nodes/mace_mpa0/285/StructureOptimization/plots.csv + hash: md5 + md5: 7d7ddc1631c1b04594b6e178f579520b + size: 2244 + mace_mpa0_286_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_286_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_285/node-meta.json + hash: md5 + md5: 6c1797461a0110f678aaa1032b700712 + size: 64 + params: + params.yaml: + mace_mpa0_286_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/286/StructureOptimization/frames.traj + hash: md5 + md5: 3e326073c1da807e5ffa10aed6ed2174 + size: 716053 + - path: nodes/mace_mpa0/286/StructureOptimization/node-meta.json + hash: md5 + md5: 6f47f0332bb6e51a57e356e49b17a1a2 + size: 64 + - path: nodes/mace_mpa0/286/StructureOptimization/plots.csv + hash: md5 + md5: 71f0957af07ce89b586b764a73123624 + size: 6755 + mace_mpa0_287_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_287_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_286/node-meta.json + hash: md5 + md5: 2fb4098d06d4a666790ffa66c03069cb + size: 64 + params: + params.yaml: + mace_mpa0_287_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/287/StructureOptimization/frames.traj + hash: md5 + md5: a3ae8ad3f6df09e27b7d814785c1ca7b + size: 700153 + - path: nodes/mace_mpa0/287/StructureOptimization/node-meta.json + hash: md5 + md5: 6a5fd9645d11e64bfada86de106fb378 + size: 64 + - path: nodes/mace_mpa0/287/StructureOptimization/plots.csv + hash: md5 + md5: b24d01ebf022522fc88c5e3828c6cd29 + size: 6628 + mace_mpa0_288_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_288_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_290/node-meta.json + hash: md5 + md5: b0c02bd72afbb41e79069e6152184646 + size: 64 + params: + params.yaml: + mace_mpa0_288_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/288/StructureOptimization/frames.traj + hash: md5 + md5: 8aaee90f8b27acbdf4676aed14d08538 + size: 715989 + - path: nodes/mace_mpa0/288/StructureOptimization/node-meta.json + hash: md5 + md5: 66192526cabb9fa2049567685fa98706 + size: 64 + - path: nodes/mace_mpa0/288/StructureOptimization/plots.csv + hash: md5 + md5: f655f89b5b4bd9d55c597433269add5b + size: 6763 + mace_mpa0_289_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_289_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_291/node-meta.json + hash: md5 + md5: b9f615fdda3c10c405a5c2b6ec741e31 + size: 64 + params: + params.yaml: + mace_mpa0_289_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/289/StructureOptimization/frames.traj + hash: md5 + md5: 713b99eba58e3df27773c59a77fc28d5 + size: 266753 + - path: nodes/mace_mpa0/289/StructureOptimization/node-meta.json + hash: md5 + md5: 793084ea6fa51bd103c961989df1af08 + size: 64 + - path: nodes/mace_mpa0/289/StructureOptimization/plots.csv + hash: md5 + md5: 790213edc71d9d95cda61b7de3a31386 + size: 2386 + mace_mpa0_28_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_28_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_32/node-meta.json + hash: md5 + md5: 5ef7a934ee3bbdaeb6a92c2fe2f1f389 + size: 64 + params: + params.yaml: + mace_mpa0_28_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/28/StructureOptimization/frames.traj + hash: md5 + md5: 5602e2f52f5bfcfc5df484cee66dbad7 + size: 434338 + - path: nodes/mace_mpa0/28/StructureOptimization/node-meta.json + hash: md5 + md5: 37673ddd6575c1dd5164d7095ddd16b6 + size: 64 + - path: nodes/mace_mpa0/28/StructureOptimization/plots.csv + hash: md5 + md5: 465cbaaae26b2f9c8892dcf482cde5f9 + size: 6945 + mace_mpa0_290_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_290_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_288/node-meta.json + hash: md5 + md5: 9e345e76cdfc7e099d66cfbb67b3efcc + size: 64 + params: + params.yaml: + mace_mpa0_290_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/290/StructureOptimization/frames.traj + hash: md5 + md5: 3dafb4d4c1e645ea9c43f69d07fa2d08 + size: 338992 + - path: nodes/mace_mpa0/290/StructureOptimization/node-meta.json + hash: md5 + md5: 519983a0ba925bd5b593a9eb185a0621 + size: 64 + - path: nodes/mace_mpa0/290/StructureOptimization/plots.csv + hash: md5 + md5: c1be4899628b35edfd04f51ae89eac72 + size: 3117 + mace_mpa0_291_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_291_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_289/node-meta.json + hash: md5 + md5: 08293d51dc9f8c26b44a057913f584be + size: 64 + params: + params.yaml: + mace_mpa0_291_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/291/StructureOptimization/frames.traj + hash: md5 + md5: 660648b893f4c6cf402825df56f96dde + size: 659695 + - path: nodes/mace_mpa0/291/StructureOptimization/node-meta.json + hash: md5 + md5: 0027df6d78a52f3f9739bc88dca8ed09 + size: 64 + - path: nodes/mace_mpa0/291/StructureOptimization/plots.csv + hash: md5 + md5: 2a70138f47293c3011638fda347caf6c + size: 6256 + mace_mpa0_292_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_292_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_292/node-meta.json + hash: md5 + md5: 2d58ede91c809c4ef6c1feaa847c6a23 + size: 64 + params: + params.yaml: + mace_mpa0_292_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/292/StructureOptimization/frames.traj + hash: md5 + md5: d636d1bf8aa9a834c6d96bd600a1a2df + size: 186821 + - path: nodes/mace_mpa0/292/StructureOptimization/node-meta.json + hash: md5 + md5: fb92f7778426c820a17ce10438fc6b63 + size: 64 + - path: nodes/mace_mpa0/292/StructureOptimization/plots.csv + hash: md5 + md5: e099d021b575de43bbd68f746f9133de + size: 1719 + mace_mpa0_293_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_293_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_293/node-meta.json + hash: md5 + md5: 1b02c7e81caa867d46f9f5d46bc7f376 + size: 64 + params: + params.yaml: + mace_mpa0_293_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/293/StructureOptimization/frames.traj + hash: md5 + md5: cabbfa0276873d39a345d5ae97f586d3 + size: 198758 + - path: nodes/mace_mpa0/293/StructureOptimization/node-meta.json + hash: md5 + md5: 052764a6fd017d49e6f9bf2df65dfb16 + size: 64 + - path: nodes/mace_mpa0/293/StructureOptimization/plots.csv + hash: md5 + md5: f45f5bd6330b6f6a0498a591313d66ec + size: 1818 + mace_mpa0_294_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_294_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_294/node-meta.json + hash: md5 + md5: 9c5085885daf9016b3286aeda12b823c + size: 64 + params: + params.yaml: + mace_mpa0_294_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/294/StructureOptimization/frames.traj + hash: md5 + md5: 7f19570bfc322a44abaa526e26b89c4c + size: 194490 + - path: nodes/mace_mpa0/294/StructureOptimization/node-meta.json + hash: md5 + md5: 5618ef0e5b63b9d834b3a9b6169857b4 + size: 64 + - path: nodes/mace_mpa0/294/StructureOptimization/plots.csv + hash: md5 + md5: ed62323971cb031f2b08f63703863ae6 + size: 1714 + mace_mpa0_295_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_295_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_295/node-meta.json + hash: md5 + md5: 76dc22db5d7f6216f6f75e09a8b3378a + size: 64 + params: + params.yaml: + mace_mpa0_295_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/295/StructureOptimization/frames.traj + hash: md5 + md5: d0a767f9e241f15f180742ff4a664a3f + size: 266636 + - path: nodes/mace_mpa0/295/StructureOptimization/node-meta.json + hash: md5 + md5: f2d83ce86213f87c988d095c984fcf1a + size: 64 + - path: nodes/mace_mpa0/295/StructureOptimization/plots.csv + hash: md5 + md5: c2a80f502eada84ae818ac4d305e005c + size: 2384 + mace_mpa0_296_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_296_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_296/node-meta.json + hash: md5 + md5: 9407f8b3ceabd984e1831780057924fb + size: 64 + params: + params.yaml: + mace_mpa0_296_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/296/StructureOptimization/frames.traj + hash: md5 + md5: 6b2035c81e68757d181c38f9e0b407d2 + size: 194058 + - path: nodes/mace_mpa0/296/StructureOptimization/node-meta.json + hash: md5 + md5: abade1159554019e0e80ebc3c4bc30f8 + size: 64 + - path: nodes/mace_mpa0/296/StructureOptimization/plots.csv + hash: md5 + md5: 08dcbcc46661c25aca5997d9fe88ab80 + size: 1742 + mace_mpa0_297_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_297_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_298/node-meta.json + hash: md5 + md5: 6d4edc5c010a2b1b7fa1335ae725b8cd + size: 64 + params: + params.yaml: + mace_mpa0_297_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/297/StructureOptimization/frames.traj + hash: md5 + md5: 63d131711993a784748cd8c066c0f064 + size: 257620 + - path: nodes/mace_mpa0/297/StructureOptimization/node-meta.json + hash: md5 + md5: 9836066fa377d92a6013e30c542708c4 + size: 64 + - path: nodes/mace_mpa0/297/StructureOptimization/plots.csv + hash: md5 + md5: 18d5d823b6efc6376659b82b2132c15c + size: 2344 + mace_mpa0_298_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_298_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_297/node-meta.json + hash: md5 + md5: da6743fe035048aae8e8c00807ffac4f + size: 64 + params: + params.yaml: + mace_mpa0_298_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/298/StructureOptimization/frames.traj + hash: md5 + md5: 937793a72cc78ae21b10bb13c3c72493 + size: 386676 + - path: nodes/mace_mpa0/298/StructureOptimization/node-meta.json + hash: md5 + md5: 857f7deda054883aada5edb90502f7ed + size: 64 + - path: nodes/mace_mpa0/298/StructureOptimization/plots.csv + hash: md5 + md5: 6cdf8a919579385f5ff573425275f904 + size: 3599 + mace_mpa0_299_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_299_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_299/node-meta.json + hash: md5 + md5: 5ff8059e57c43e50ce777ebc9df5650d + size: 64 + params: + params.yaml: + mace_mpa0_299_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/299/StructureOptimization/frames.traj + hash: md5 + md5: e7d6fc1bd7f6b9182b70a52e8c26f620 + size: 543453 + - path: nodes/mace_mpa0/299/StructureOptimization/node-meta.json + hash: md5 + md5: 8ae57fb6002186c903814cc4593dc287 + size: 64 + - path: nodes/mace_mpa0/299/StructureOptimization/plots.csv + hash: md5 + md5: c6b3721734397ea8bfcca45b6c1b3848 + size: 5215 + mace_mpa0_29_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_29_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_62/node-meta.json + hash: md5 + md5: e50fd54f7b25082bccc1a0dea3516da9 + size: 64 + params: + params.yaml: + mace_mpa0_29_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/29/StructureOptimization/frames.traj + hash: md5 + md5: 2d4ade2a4e63bc996829deff8ef5766b + size: 63298 + - path: nodes/mace_mpa0/29/StructureOptimization/node-meta.json + hash: md5 + md5: 78c3fd7c18d402a73ec8b3741c5c309a + size: 64 + - path: nodes/mace_mpa0/29/StructureOptimization/plots.csv + hash: md5 + md5: b6608f314e4c65c4a79a983e2b0a5c6c + size: 1062 + mace_mpa0_2_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_2_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_1/node-meta.json + hash: md5 + md5: f4f5dd887b555cdeef7cddd25d372ca3 + size: 64 + params: + params.yaml: + mace_mpa0_2_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/2/StructureOptimization/frames.traj + hash: md5 + md5: 94a104d5623070aaf7a1ccf5bd797e25 + size: 457476 + - path: nodes/mace_mpa0/2/StructureOptimization/node-meta.json + hash: md5 + md5: 8d9c8bdd54bd0b5176f51b3dfcc23e9a + size: 64 + - path: nodes/mace_mpa0/2/StructureOptimization/plots.csv + hash: md5 + md5: 45d605bd5732e2febb9f05e37d6e7f6b + size: 6944 + mace_mpa0_300_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_300_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_300/node-meta.json + hash: md5 + md5: 970855677e8b60f605dd55a72797b2e4 + size: 64 + params: + params.yaml: + mace_mpa0_300_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/300/StructureOptimization/frames.traj + hash: md5 + md5: 4a48762f0e6c5284ee31bf4b64290d05 + size: 247390 + - path: nodes/mace_mpa0/300/StructureOptimization/node-meta.json + hash: md5 + md5: 518ceca1a9b67db68b8d78eed116c900 + size: 64 + - path: nodes/mace_mpa0/300/StructureOptimization/plots.csv + hash: md5 + md5: 0ac71765a33e3143a1a90c852b801195 + size: 2225 + mace_mpa0_301_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_301_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_302/node-meta.json + hash: md5 + md5: 3ce3d8a7bfb9363ebe5b1521c5a4ef14 + size: 64 + params: + params.yaml: + mace_mpa0_301_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/301/StructureOptimization/frames.traj + hash: md5 + md5: c05c28c8270843db00be2209c6070a2c + size: 184168 + - path: nodes/mace_mpa0/301/StructureOptimization/node-meta.json + hash: md5 + md5: aa68eb7bd80935e731fddd2966305f2a + size: 64 + - path: nodes/mace_mpa0/301/StructureOptimization/plots.csv + hash: md5 + md5: 6aad00833cfd7ea556359dd69dccca11 + size: 1636 + mace_mpa0_302_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_302_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_304/node-meta.json + hash: md5 + md5: 5decbbe5d46f98bfe9e2eee57031ac3e + size: 64 + params: + params.yaml: + mace_mpa0_302_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/302/StructureOptimization/frames.traj + hash: md5 + md5: 862a8e000c343484d16d1763a4add096 + size: 273618 + - path: nodes/mace_mpa0/302/StructureOptimization/node-meta.json + hash: md5 + md5: 3f0f69d1d221ddc237425568a4a87893 + size: 64 + - path: nodes/mace_mpa0/302/StructureOptimization/plots.csv + hash: md5 + md5: 72bab418c801754a42ce43597bb22f28 + size: 2470 + mace_mpa0_303_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_303_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_301/node-meta.json + hash: md5 + md5: cf0cfee3a01d96fe67065a49031f5087 + size: 64 + params: + params.yaml: + mace_mpa0_303_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/303/StructureOptimization/frames.traj + hash: md5 + md5: 168ee5facec5e8a6de3cccc40819378e + size: 190469 + - path: nodes/mace_mpa0/303/StructureOptimization/node-meta.json + hash: md5 + md5: fd1cb9654a85bfe0ef79b489e466adbc + size: 64 + - path: nodes/mace_mpa0/303/StructureOptimization/plots.csv + hash: md5 + md5: 483ce4da9125e55f11b60178cb305afc + size: 1753 + mace_mpa0_304_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_304_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_303/node-meta.json + hash: md5 + md5: 04f9bdecb40d7b39ec5d25ecb6c1a5ac + size: 64 + params: + params.yaml: + mace_mpa0_304_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/304/StructureOptimization/frames.traj + hash: md5 + md5: c4a19477fdda3b5888b11c87ad66701c + size: 212071 + - path: nodes/mace_mpa0/304/StructureOptimization/node-meta.json + hash: md5 + md5: 6b38ce33280f668031d280d9713e0b0f + size: 64 + - path: nodes/mace_mpa0/304/StructureOptimization/plots.csv + hash: md5 + md5: caddf059feaca513cd20f82c09d289f6 + size: 1912 + mace_mpa0_305_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_305_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_305/node-meta.json + hash: md5 + md5: eeb1dcf3b5e687e86c3db7583ff7feae + size: 64 + params: + params.yaml: + mace_mpa0_305_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/305/StructureOptimization/frames.traj + hash: md5 + md5: 5570edd609c948874c6c5e3a9cc60a38 + size: 278331 + - path: nodes/mace_mpa0/305/StructureOptimization/node-meta.json + hash: md5 + md5: 0bfb3516a6d5efb753d70bafa24787ad + size: 64 + - path: nodes/mace_mpa0/305/StructureOptimization/plots.csv + hash: md5 + md5: c92d8766179c10bbdf6a72e41be468f1 + size: 2566 + mace_mpa0_306_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_306_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_306/node-meta.json + hash: md5 + md5: cb763eba2e6a51b9e89cf4f0ad2486e4 + size: 64 + params: + params.yaml: + mace_mpa0_306_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/306/StructureOptimization/frames.traj + hash: md5 + md5: 77582436f0431b6bf60f0c23a9322607 + size: 534780 + - path: nodes/mace_mpa0/306/StructureOptimization/node-meta.json + hash: md5 + md5: f45edc28b17adc5b3e3e7c27b6e6122e + size: 64 + - path: nodes/mace_mpa0/306/StructureOptimization/plots.csv + hash: md5 + md5: c075c02ad79bbf9f88d389176d8701c6 + size: 5130 + mace_mpa0_307_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_307_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_307/node-meta.json + hash: md5 + md5: c0f6d2bc63a4a053b128eb556224f046 + size: 64 + params: + params.yaml: + mace_mpa0_307_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/307/StructureOptimization/frames.traj + hash: md5 + md5: d1d4dc8f3f95cfc849762f89ad80fe37 + size: 685916 + - path: nodes/mace_mpa0/307/StructureOptimization/node-meta.json + hash: md5 + md5: 5be1d46379247b1b7d5bbb4483e44c6f + size: 64 + - path: nodes/mace_mpa0/307/StructureOptimization/plots.csv + hash: md5 + md5: 660bc77ae9ae4a2647e16bcd29f6d8cc + size: 6739 + mace_mpa0_308_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_308_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_308/node-meta.json + hash: md5 + md5: 100c052435f05b56f7507b225d62c7d5 + size: 64 + params: + params.yaml: + mace_mpa0_308_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/308/StructureOptimization/frames.traj + hash: md5 + md5: 96629a9cb6597fff0667dfe13305ca86 + size: 213414 + - path: nodes/mace_mpa0/308/StructureOptimization/node-meta.json + hash: md5 + md5: 8215e54bef7976697405830643c0a49a + size: 64 + - path: nodes/mace_mpa0/308/StructureOptimization/plots.csv + hash: md5 + md5: f99c63bbfa7ea50832fd9e60963bee38 + size: 1926 + mace_mpa0_309_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_309_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_309/node-meta.json + hash: md5 + md5: 65481ea440cd1ac8323ba279af842c1d + size: 64 + params: + params.yaml: + mace_mpa0_309_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/309/StructureOptimization/frames.traj + hash: md5 + md5: d3b8140815c4b2d97bc98ed635c63f4d + size: 569875 + - path: nodes/mace_mpa0/309/StructureOptimization/node-meta.json + hash: md5 + md5: f9bede71101aeb33b5f070da6aa22e95 + size: 64 + - path: nodes/mace_mpa0/309/StructureOptimization/plots.csv + hash: md5 + md5: 5d37d6102b61dec09c9037f988671f6f + size: 5299 + mace_mpa0_30_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_30_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_36/node-meta.json + hash: md5 + md5: ae2abd1e825b4b324c2f753b45460cf0 + size: 64 + params: + params.yaml: + mace_mpa0_30_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/30/StructureOptimization/frames.traj + hash: md5 + md5: 2e7a5186a71559d0fefeace88abc7551 + size: 435701 + - path: nodes/mace_mpa0/30/StructureOptimization/node-meta.json + hash: md5 + md5: 4c42a44e2c6027cc8b8bc60d7adf81bc + size: 64 + - path: nodes/mace_mpa0/30/StructureOptimization/plots.csv + hash: md5 + md5: 51fb59e93d3ddb592636ed754c628a64 + size: 6956 + mace_mpa0_310_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_310_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_310/node-meta.json + hash: md5 + md5: cdb6558672b5fa3706fe8ab67fbe5699 + size: 64 + params: + params.yaml: + mace_mpa0_310_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/310/StructureOptimization/frames.traj + hash: md5 + md5: 98bae71dfd83276ca3fadff5eb44efb8 + size: 714702 + - path: nodes/mace_mpa0/310/StructureOptimization/node-meta.json + hash: md5 + md5: a49c2d21f416a8d47747e36de82cc58b + size: 64 + - path: nodes/mace_mpa0/310/StructureOptimization/plots.csv + hash: md5 + md5: 787ad8c2f2f30a8d2ffb4f9a662ee61d + size: 6728 + mace_mpa0_311_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_311_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_311/node-meta.json + hash: md5 + md5: 1313cd3536c8f0e4e9e7655a9636173a + size: 64 + params: + params.yaml: + mace_mpa0_311_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/311/StructureOptimization/frames.traj + hash: md5 + md5: adc9dd5178fa80af706fd4e1a8856faf + size: 328821 + - path: nodes/mace_mpa0/311/StructureOptimization/node-meta.json + hash: md5 + md5: 2fc25c385020027f96ff3e32478b779f + size: 64 + - path: nodes/mace_mpa0/311/StructureOptimization/plots.csv + hash: md5 + md5: 03c26060bec97b478fa8fe1e566c71ec + size: 3023 + mace_mpa0_312_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_312_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_313/node-meta.json + hash: md5 + md5: 85cdd06675fbb2006e3b73ded4e581b0 + size: 64 + params: + params.yaml: + mace_mpa0_312_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/312/StructureOptimization/frames.traj + hash: md5 + md5: 43efadaaa888ab540c3ec21d67ce34fa + size: 199651 + - path: nodes/mace_mpa0/312/StructureOptimization/node-meta.json + hash: md5 + md5: fc59cf6d03524c63fb78839d1fbd98b7 + size: 64 + - path: nodes/mace_mpa0/312/StructureOptimization/plots.csv + hash: md5 + md5: 9fd8ee94e7782f6fd7256eb33732ce10 + size: 1773 + mace_mpa0_313_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_313_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_312/node-meta.json + hash: md5 + md5: e7898357bf797b29b2e3d23c93500a38 + size: 64 + params: + params.yaml: + mace_mpa0_313_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/313/StructureOptimization/frames.traj + hash: md5 + md5: 1e0af7e85e2f84ce82de060e7af19851 + size: 362673 + - path: nodes/mace_mpa0/313/StructureOptimization/node-meta.json + hash: md5 + md5: 08ac8fa43fa959e4a26b983775fd9191 + size: 64 + - path: nodes/mace_mpa0/313/StructureOptimization/plots.csv + hash: md5 + md5: e29597a4b431ba8561b265ea2a5659ba + size: 3398 + mace_mpa0_314_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_314_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_314/node-meta.json + hash: md5 + md5: d41291d0a4019e303db19c1f9777e2e7 + size: 64 + params: + params.yaml: + mace_mpa0_314_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/314/StructureOptimization/frames.traj + hash: md5 + md5: f5e31562e5163e12851c401d250d8075 + size: 163576 + - path: nodes/mace_mpa0/314/StructureOptimization/node-meta.json + hash: md5 + md5: 47f0532432043db205705c92dbc72729 + size: 64 + - path: nodes/mace_mpa0/314/StructureOptimization/plots.csv + hash: md5 + md5: 7df7a7f2727c7a9a6731d6f1053b5569 + size: 1406 + mace_mpa0_315_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_315_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_315/node-meta.json + hash: md5 + md5: f5f6600637f37b1e2abc538c1619dd38 + size: 64 + params: + params.yaml: + mace_mpa0_315_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/315/StructureOptimization/frames.traj + hash: md5 + md5: 7708b0b2a7a8bc4cf6e8b0a3c3c4d8bc + size: 173885 + - path: nodes/mace_mpa0/315/StructureOptimization/node-meta.json + hash: md5 + md5: 01d7c78d63316ff1f6863bc00e79d487 + size: 64 + - path: nodes/mace_mpa0/315/StructureOptimization/plots.csv + hash: md5 + md5: 326a0557869e92c7caa8c2c9de9d3d1e + size: 1595 + mace_mpa0_316_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_316_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_316/node-meta.json + hash: md5 + md5: f33b3943b7975465dff5333f57bf7b05 + size: 64 + params: + params.yaml: + mace_mpa0_316_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/316/StructureOptimization/frames.traj + hash: md5 + md5: 2d079792d3d9c0feb6c108b23f7de720 + size: 232467 + - path: nodes/mace_mpa0/316/StructureOptimization/node-meta.json + hash: md5 + md5: f267be110d61645b70e9f84bae886a26 + size: 64 + - path: nodes/mace_mpa0/316/StructureOptimization/plots.csv + hash: md5 + md5: bfe6b59f4a3f3e888dff6a74df4bffa3 + size: 2127 + mace_mpa0_317_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_317_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_317/node-meta.json + hash: md5 + md5: 58bcaa7caae41ca6a9991f10cc643f80 + size: 64 + params: + params.yaml: + mace_mpa0_317_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/317/StructureOptimization/frames.traj + hash: md5 + md5: eca631360dc054f11e91f2913188830e + size: 301574 + - path: nodes/mace_mpa0/317/StructureOptimization/node-meta.json + hash: md5 + md5: dcf09a0e66e15a20aec94b4292cdcfaa + size: 64 + - path: nodes/mace_mpa0/317/StructureOptimization/plots.csv + hash: md5 + md5: 78007a9fbe755321dd1c433879bbac6b + size: 2771 + mace_mpa0_318_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_318_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_318/node-meta.json + hash: md5 + md5: 0c13449a75ae4cf990078c92bcece8ef + size: 64 + params: + params.yaml: + mace_mpa0_318_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/318/StructureOptimization/frames.traj + hash: md5 + md5: 0c358840e92ee367128f95aa6e2fed6f + size: 235700 + - path: nodes/mace_mpa0/318/StructureOptimization/node-meta.json + hash: md5 + md5: 4f0dd377934513c325e5e0b0ab93a011 + size: 64 + - path: nodes/mace_mpa0/318/StructureOptimization/plots.csv + hash: md5 + md5: 91de64b3be86d2388de413e6b6af48c4 + size: 2104 + mace_mpa0_319_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_319_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_319/node-meta.json + hash: md5 + md5: 12bb226a500369287c3543ee3c75d58c + size: 64 + params: + params.yaml: + mace_mpa0_319_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/319/StructureOptimization/frames.traj + hash: md5 + md5: c64d3e1b29b862b44ca92fa47d81f4d2 + size: 356295 + - path: nodes/mace_mpa0/319/StructureOptimization/node-meta.json + hash: md5 + md5: ac778a1984d6c3eb1e41f43224504199 + size: 64 + - path: nodes/mace_mpa0/319/StructureOptimization/plots.csv + hash: md5 + md5: 002ca77531f607f70429600c96383a13 + size: 3297 + mace_mpa0_31_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_31_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_55/node-meta.json + hash: md5 + md5: 54b3b20cfc4e7fbfa572ddc85537969b + size: 64 + params: + params.yaml: + mace_mpa0_31_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/31/StructureOptimization/frames.traj + hash: md5 + md5: bcab59ad6ee57764411ca84022adad1f + size: 118986 + - path: nodes/mace_mpa0/31/StructureOptimization/node-meta.json + hash: md5 + md5: 65a88aaeecfcf1e16beabea9c9c684b3 + size: 64 + - path: nodes/mace_mpa0/31/StructureOptimization/plots.csv + hash: md5 + md5: e208b301fab2dff201d2a42fedc16682 + size: 1677 + mace_mpa0_320_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_320_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_320/node-meta.json + hash: md5 + md5: ca7aba1f1ce6cc35f5ff6c9e1ae0d758 + size: 64 + params: + params.yaml: + mace_mpa0_320_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/320/StructureOptimization/frames.traj + hash: md5 + md5: 3de058bdbf48acf20856110ee75761f3 + size: 254620 + - path: nodes/mace_mpa0/320/StructureOptimization/node-meta.json + hash: md5 + md5: 56c7efa13cf0b763d382887b9a586fa1 + size: 64 + - path: nodes/mace_mpa0/320/StructureOptimization/plots.csv + hash: md5 + md5: 6d284104b9ac7523322ce57d59ba609a + size: 2332 + mace_mpa0_321_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_321_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_321/node-meta.json + hash: md5 + md5: bc26f27809ed2265715055cc174ca66c + size: 64 + params: + params.yaml: + mace_mpa0_321_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/321/StructureOptimization/frames.traj + hash: md5 + md5: bc77e7738e24cd6d119a8565673cd005 + size: 269301 + - path: nodes/mace_mpa0/321/StructureOptimization/node-meta.json + hash: md5 + md5: d7d5d870a3bed10d7102a41a8c680e28 + size: 64 + - path: nodes/mace_mpa0/321/StructureOptimization/plots.csv + hash: md5 + md5: 0203c07d94e5064a1b932bc1dc2f1f73 + size: 2410 + mace_mpa0_322_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_322_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_322/node-meta.json + hash: md5 + md5: 0b0a5859336ac602b63259e9d017db56 + size: 64 + params: + params.yaml: + mace_mpa0_322_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/322/StructureOptimization/frames.traj + hash: md5 + md5: c7ee749c71ac3a6b05198dbc5ec081e7 + size: 373010 + - path: nodes/mace_mpa0/322/StructureOptimization/node-meta.json + hash: md5 + md5: 0fc9b3e44f70fda584e7e4522c0b9366 + size: 64 + - path: nodes/mace_mpa0/322/StructureOptimization/plots.csv + hash: md5 + md5: 21e6bd7a15ee09bd65646da1269dfc16 + size: 3476 + mace_mpa0_323_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_323_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_327/node-meta.json + hash: md5 + md5: 216d78047f68d9a815c1a16f0d9ca49a + size: 64 + params: + params.yaml: + mace_mpa0_323_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/323/StructureOptimization/frames.traj + hash: md5 + md5: 3fb4da06647b3ce4c997f5c17ea3ecf7 + size: 203022 + - path: nodes/mace_mpa0/323/StructureOptimization/node-meta.json + hash: md5 + md5: acf4a3883406f7428d8b151dc550c86c + size: 64 + - path: nodes/mace_mpa0/323/StructureOptimization/plots.csv + hash: md5 + md5: b1a2e44bb9e9c0ad688016e71bc89aa2 + size: 1801 + mace_mpa0_324_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_324_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_323/node-meta.json + hash: md5 + md5: 06a09b3c2996bf9bb652905fa38a974e + size: 64 + params: + params.yaml: + mace_mpa0_324_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/324/StructureOptimization/frames.traj + hash: md5 + md5: 17481fdca8945e4580956e0a8f7c6a3b + size: 271561 + - path: nodes/mace_mpa0/324/StructureOptimization/node-meta.json + hash: md5 + md5: fdf843e18497971d36787838ce0de763 + size: 64 + - path: nodes/mace_mpa0/324/StructureOptimization/plots.csv + hash: md5 + md5: b32609fe4d283bf4c111c5d7a7288525 + size: 2496 + mace_mpa0_325_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_325_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_324/node-meta.json + hash: md5 + md5: 47b8450b5ade68a4e74119886a37d09a + size: 64 + params: + params.yaml: + mace_mpa0_325_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/325/StructureOptimization/frames.traj + hash: md5 + md5: cbca3e8fb3eb547a46c4aa7bb16acd49 + size: 236014 + - path: nodes/mace_mpa0/325/StructureOptimization/node-meta.json + hash: md5 + md5: a88e5b86ae624ffbeecfdafb5faf4e74 + size: 64 + - path: nodes/mace_mpa0/325/StructureOptimization/plots.csv + hash: md5 + md5: 945c4539068061844fc01f5aacfb1525 + size: 2115 + mace_mpa0_326_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_326_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_325/node-meta.json + hash: md5 + md5: c3ca49387604d7ef3f738af3552c7f55 + size: 64 + params: + params.yaml: + mace_mpa0_326_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/326/StructureOptimization/frames.traj + hash: md5 + md5: b83da9994b0024bab2440366fc9543fb + size: 173588 + - path: nodes/mace_mpa0/326/StructureOptimization/node-meta.json + hash: md5 + md5: 81b1d9f32a4afac9549a41c59fc612cc + size: 64 + - path: nodes/mace_mpa0/326/StructureOptimization/plots.csv + hash: md5 + md5: 7c75a7189eb8e63b4c6a6ebf07bd117f + size: 1577 + mace_mpa0_327_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_327_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_326/node-meta.json + hash: md5 + md5: e794f4c61cbab925885d60f94beb3722 + size: 64 + params: + params.yaml: + mace_mpa0_327_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/327/StructureOptimization/frames.traj + hash: md5 + md5: fed107df639adce26612c46ecf8ebd36 + size: 232052 + - path: nodes/mace_mpa0/327/StructureOptimization/node-meta.json + hash: md5 + md5: 2eca94c930312692f42a03c943c34488 + size: 64 + - path: nodes/mace_mpa0/327/StructureOptimization/plots.csv + hash: md5 + md5: 07519dd4d0daa4b4716d5d3f1ab7b998 + size: 2132 + mace_mpa0_328_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_328_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_328/node-meta.json + hash: md5 + md5: fc2e1dabbef4f9a65dfd6e9b79843791 + size: 64 + params: + params.yaml: + mace_mpa0_328_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/328/StructureOptimization/frames.traj + hash: md5 + md5: 9f2745668b7adabc9f705fd93f1783dc + size: 216343 + - path: nodes/mace_mpa0/328/StructureOptimization/node-meta.json + hash: md5 + md5: 7ed73b56901e17a701d4ad9bfb5cbe6b + size: 64 + - path: nodes/mace_mpa0/328/StructureOptimization/plots.csv + hash: md5 + md5: c79d0fb9d5e6c49e783d7d4736650bc1 + size: 1930 + mace_mpa0_329_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_329_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_329/node-meta.json + hash: md5 + md5: bda3d16f1779895eaa93d2d444d86557 + size: 64 + params: + params.yaml: + mace_mpa0_329_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/329/StructureOptimization/frames.traj + hash: md5 + md5: d25a10f3f2c0649e545385a7ba14f5fe + size: 163408 + - path: nodes/mace_mpa0/329/StructureOptimization/node-meta.json + hash: md5 + md5: acd3e71fdb64b85ed4f2cdf9a768584c + size: 64 + - path: nodes/mace_mpa0/329/StructureOptimization/plots.csv + hash: md5 + md5: 3754178509ab2b1d87d3de15683bb8f5 + size: 1406 + mace_mpa0_32_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_32_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_165/node-meta.json + hash: md5 + md5: 4ad144efacf4a911f4328b7dc87525a8 + size: 64 + params: + params.yaml: + mace_mpa0_32_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/32/StructureOptimization/frames.traj + hash: md5 + md5: 184f1f448a8c886e78e34b1683c92ff4 + size: 197504 + - path: nodes/mace_mpa0/32/StructureOptimization/node-meta.json + hash: md5 + md5: 0e9daacc9aaa29605ff0b757cc896415 + size: 64 + - path: nodes/mace_mpa0/32/StructureOptimization/plots.csv + hash: md5 + md5: 7ff7d6485356d8b6c3e68d11f78a8af7 + size: 2929 + mace_mpa0_330_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_330_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_330/node-meta.json + hash: md5 + md5: ca83f2de6c936b0ceaac49fee0b6f58b + size: 64 + params: + params.yaml: + mace_mpa0_330_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/330/StructureOptimization/frames.traj + hash: md5 + md5: 575851a1ccf607d80f893d9f1732a59c + size: 538057 + - path: nodes/mace_mpa0/330/StructureOptimization/node-meta.json + hash: md5 + md5: 0a52042e6124dc5641a7015856c150df + size: 64 + - path: nodes/mace_mpa0/330/StructureOptimization/plots.csv + hash: md5 + md5: 2b011e0a8b4365980f2725a2ab48b740 + size: 5130 + mace_mpa0_331_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_331_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_331/node-meta.json + hash: md5 + md5: 6c184e2d18b37b86d003a6a0e604208a + size: 64 + params: + params.yaml: + mace_mpa0_331_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/331/StructureOptimization/frames.traj + hash: md5 + md5: 86e8586fd31b1b5dac6d1971a1f4b7e0 + size: 700424 + - path: nodes/mace_mpa0/331/StructureOptimization/node-meta.json + hash: md5 + md5: 38b7f2fbef94c019824090b0f2a3d2ca + size: 64 + - path: nodes/mace_mpa0/331/StructureOptimization/plots.csv + hash: md5 + md5: 699775d76ce65c13c552268623bd1b59 + size: 6674 + mace_mpa0_332_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_332_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_332/node-meta.json + hash: md5 + md5: eff3f21b1df5cd1db1243723f85d71c0 + size: 64 + params: + params.yaml: + mace_mpa0_332_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/332/StructureOptimization/frames.traj + hash: md5 + md5: 9f0b494fa65b3482b5dca90abe8713c8 + size: 403928 + - path: nodes/mace_mpa0/332/StructureOptimization/node-meta.json + hash: md5 + md5: 4aee744aa5017d01c274eb43e2e4a3f3 + size: 64 + - path: nodes/mace_mpa0/332/StructureOptimization/plots.csv + hash: md5 + md5: a05d9865bde1008829a59ec39efedbe8 + size: 3780 + mace_mpa0_333_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_333_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_333/node-meta.json + hash: md5 + md5: eb5f120800cda1444a67b946fcc64682 + size: 64 + params: + params.yaml: + mace_mpa0_333_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/333/StructureOptimization/frames.traj + hash: md5 + md5: 943c473452c1366b8ddff06ae8efc849 + size: 701528 + - path: nodes/mace_mpa0/333/StructureOptimization/node-meta.json + hash: md5 + md5: 0074d7f5a6258ee0ad1dc6824e986ec6 + size: 64 + - path: nodes/mace_mpa0/333/StructureOptimization/plots.csv + hash: md5 + md5: e24639fb087255a2c399592599be8f40 + size: 6584 + mace_mpa0_334_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_334_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_335/node-meta.json + hash: md5 + md5: b385dff3ae661f5b1f564b57dcd374fe + size: 64 + params: + params.yaml: + mace_mpa0_334_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/334/StructureOptimization/frames.traj + hash: md5 + md5: 74741ea8eb13bc39070c2ff5f29e481a + size: 231123 + - path: nodes/mace_mpa0/334/StructureOptimization/node-meta.json + hash: md5 + md5: 595ab21232e2b22a9136554b934e9a5a + size: 64 + - path: nodes/mace_mpa0/334/StructureOptimization/plots.csv + hash: md5 + md5: 99efc47d157703ef1c3f8c8b6f604ac8 + size: 2116 + mace_mpa0_335_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_335_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_334/node-meta.json + hash: md5 + md5: 5bc7fb1fe2152c156f310ac7e319782f + size: 64 + params: + params.yaml: + mace_mpa0_335_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/335/StructureOptimization/frames.traj + hash: md5 + md5: c7419776f2b5a04ace93fa599a5d1f4c + size: 707664 + - path: nodes/mace_mpa0/335/StructureOptimization/node-meta.json + hash: md5 + md5: 11b070ea5cc838c0f10e1bffffb00211 + size: 64 + - path: nodes/mace_mpa0/335/StructureOptimization/plots.csv + hash: md5 + md5: cec4930623c2ad33710e293580c79540 + size: 6655 + mace_mpa0_336_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_336_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_336/node-meta.json + hash: md5 + md5: 43e36f44b29d19b10f2554f2f089485d + size: 64 + params: + params.yaml: + mace_mpa0_336_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/336/StructureOptimization/frames.traj + hash: md5 + md5: 4ffcd6e728e98db749d0b107a54454cb + size: 187509 + - path: nodes/mace_mpa0/336/StructureOptimization/node-meta.json + hash: md5 + md5: 201b5172034a22e8c1a0349aeddfb176 + size: 64 + - path: nodes/mace_mpa0/336/StructureOptimization/plots.csv + hash: md5 + md5: 2036ff576cf326b11db9974a7c4db9f1 + size: 1674 + mace_mpa0_337_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_337_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_337/node-meta.json + hash: md5 + md5: a15bbb78743751499f3d91c15a5df59d + size: 64 + params: + params.yaml: + mace_mpa0_337_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/337/StructureOptimization/frames.traj + hash: md5 + md5: c87691a2271f33fe2e0911dbca2f133f + size: 219832 + - path: nodes/mace_mpa0/337/StructureOptimization/node-meta.json + hash: md5 + md5: 576f34fd48f1d361949795e063c41b18 + size: 64 + - path: nodes/mace_mpa0/337/StructureOptimization/plots.csv + hash: md5 + md5: 9110eff39b512cb824f1f6fa8c61cde3 + size: 2026 + mace_mpa0_338_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_338_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_338/node-meta.json + hash: md5 + md5: 1c454a00a9fc0c0a345fd70a7db7a9e9 + size: 64 + params: + params.yaml: + mace_mpa0_338_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/338/StructureOptimization/frames.traj + hash: md5 + md5: fc6bbcb518c3fc21978040cc7edf572b + size: 208725 + - path: nodes/mace_mpa0/338/StructureOptimization/node-meta.json + hash: md5 + md5: 2260a1690b9dae5d379c7f21cf3a2655 + size: 64 + - path: nodes/mace_mpa0/338/StructureOptimization/plots.csv + hash: md5 + md5: 97ac824975a3d58e8fd002d6c39cb0f2 + size: 1904 + mace_mpa0_339_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_339_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_339/node-meta.json + hash: md5 + md5: 7bf3ffce585818a2daeb3b107d7169fd + size: 64 + params: + params.yaml: + mace_mpa0_339_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/339/StructureOptimization/frames.traj + hash: md5 + md5: 4989b3885651e4d5895fa1c293511f5b + size: 235811 + - path: nodes/mace_mpa0/339/StructureOptimization/node-meta.json + hash: md5 + md5: ffb25fa5a4f9b9e9c4e449306c0244e7 + size: 64 + - path: nodes/mace_mpa0/339/StructureOptimization/plots.csv + hash: md5 + md5: ac592b60fb6bdf3eff7f0f0c2ae9d6d8 + size: 2115 + mace_mpa0_33_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_33_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_68/node-meta.json + hash: md5 + md5: f9ad8188189bd04da44aafb3e77d7b41 + size: 64 + params: + params.yaml: + mace_mpa0_33_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/33/StructureOptimization/frames.traj + hash: md5 + md5: 2e422e64d1c81e9eab302d3680067d18 + size: 133733 + - path: nodes/mace_mpa0/33/StructureOptimization/node-meta.json + hash: md5 + md5: 8adfa074b77518dc5519073084b88bc2 + size: 64 + - path: nodes/mace_mpa0/33/StructureOptimization/plots.csv + hash: md5 + md5: d3623eaa8e10cd2ad9b45d06453f5ef0 + size: 1897 + mace_mpa0_340_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_340_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_340/node-meta.json + hash: md5 + md5: 3813183a4393c963ac5c968ba7955f11 + size: 64 + params: + params.yaml: + mace_mpa0_340_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/340/StructureOptimization/frames.traj + hash: md5 + md5: 19a3f1d4579151e9c1a9c27763c0d791 + size: 567360 + - path: nodes/mace_mpa0/340/StructureOptimization/node-meta.json + hash: md5 + md5: 0dee1d5368cfc057c1bf84b2216ef4b1 + size: 64 + - path: nodes/mace_mpa0/340/StructureOptimization/plots.csv + hash: md5 + md5: d298f31b0a036ebc1a9e562880cffb10 + size: 5349 + mace_mpa0_341_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_341_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_341/node-meta.json + hash: md5 + md5: 758cb112021e6a3218b24a237ae35cf6 + size: 64 + params: + params.yaml: + mace_mpa0_341_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/341/StructureOptimization/frames.traj + hash: md5 + md5: dd685af168a00a5f9c96886f458c78bb + size: 707470 + - path: nodes/mace_mpa0/341/StructureOptimization/node-meta.json + hash: md5 + md5: 0c34c0ce7b39252394e73ea3f73347f9 + size: 64 + - path: nodes/mace_mpa0/341/StructureOptimization/plots.csv + hash: md5 + md5: cd4202ba3f959645b57b604f60323cf1 + size: 6667 + mace_mpa0_342_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_342_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_342/node-meta.json + hash: md5 + md5: fb95a255c1ba04475ecb00d58bb4cf6c + size: 64 + params: + params.yaml: + mace_mpa0_342_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/342/StructureOptimization/frames.traj + hash: md5 + md5: 7cea7f50b68a29d0478f21948509c8f7 + size: 192103 + - path: nodes/mace_mpa0/342/StructureOptimization/node-meta.json + hash: md5 + md5: 3025b36dea07e246d77d975cadd83c45 + size: 64 + - path: nodes/mace_mpa0/342/StructureOptimization/plots.csv + hash: md5 + md5: 91134e1fbb95e24fc8abdfdb6352d7a9 + size: 1744 + mace_mpa0_343_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_343_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_343/node-meta.json + hash: md5 + md5: d1f166ff396e09a68d2930f927f7b344 + size: 64 + params: + params.yaml: + mace_mpa0_343_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/343/StructureOptimization/frames.traj + hash: md5 + md5: df2073d942f44f96704dc7a3860ca11e + size: 192449 + - path: nodes/mace_mpa0/343/StructureOptimization/node-meta.json + hash: md5 + md5: a3a7f68c05b11112c5a6ea3ea84b8827 + size: 64 + - path: nodes/mace_mpa0/343/StructureOptimization/plots.csv + hash: md5 + md5: 2ecad8419ad3f8e696fcac5c916f8229 + size: 1702 + mace_mpa0_344_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_344_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_344/node-meta.json + hash: md5 + md5: 595d49eb27ad27f129049c0187ffb4f6 + size: 64 + params: + params.yaml: + mace_mpa0_344_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/344/StructureOptimization/frames.traj + hash: md5 + md5: c2b9446eed7307d0aac5757a8524a038 + size: 189127 + - path: nodes/mace_mpa0/344/StructureOptimization/node-meta.json + hash: md5 + md5: 49a905030c3b5e7627b369697703910e + size: 64 + - path: nodes/mace_mpa0/344/StructureOptimization/plots.csv + hash: md5 + md5: c9df4c2575da232fd6ffeb6c5600af7f + size: 1685 + mace_mpa0_345_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_345_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_345/node-meta.json + hash: md5 + md5: 68a5635c0560d91a58582b6d582b04e3 + size: 64 + params: + params.yaml: + mace_mpa0_345_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/345/StructureOptimization/frames.traj + hash: md5 + md5: bd93d4b62d5c80c0e1ff2af81b0ac302 + size: 278155 + - path: nodes/mace_mpa0/345/StructureOptimization/node-meta.json + hash: md5 + md5: ff252c170e340c0013871d7ef8a662c7 + size: 64 + - path: nodes/mace_mpa0/345/StructureOptimization/plots.csv + hash: md5 + md5: 858062d6b12d50e4662f56e0fc2ba49f + size: 2559 + mace_mpa0_346_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_346_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_346/node-meta.json + hash: md5 + md5: f5e5813eb3e5407a725f325a6b70f371 + size: 64 + params: + params.yaml: + mace_mpa0_346_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/346/StructureOptimization/frames.traj + hash: md5 + md5: 4abe256ed138575e8d074d870dec472b + size: 213544 + - path: nodes/mace_mpa0/346/StructureOptimization/node-meta.json + hash: md5 + md5: 85a38a3eca43d3238bae2245b9eae413 + size: 64 + - path: nodes/mace_mpa0/346/StructureOptimization/plots.csv + hash: md5 + md5: 0c4e582c0cc2e59382fdb152e1f78557 + size: 1982 + mace_mpa0_347_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_347_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_347/node-meta.json + hash: md5 + md5: 124305cc95e022d20ce466c5142e76f3 + size: 64 + params: + params.yaml: + mace_mpa0_347_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/347/StructureOptimization/frames.traj + hash: md5 + md5: 619897406cd003522a99ccaa883f5b00 + size: 230330 + - path: nodes/mace_mpa0/347/StructureOptimization/node-meta.json + hash: md5 + md5: b036be6020926952ef367e833ad9d5d4 + size: 64 + - path: nodes/mace_mpa0/347/StructureOptimization/plots.csv + hash: md5 + md5: 739bef71827ad2c14b0457be72d2c7b0 + size: 2070 + mace_mpa0_348_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_348_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_348/node-meta.json + hash: md5 + md5: fe99eb0d8e72b752aab12d47affcde0d + size: 64 + params: + params.yaml: + mace_mpa0_348_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/348/StructureOptimization/frames.traj + hash: md5 + md5: f50252b94fd45723e8830fd13f3f32bf + size: 266654 + - path: nodes/mace_mpa0/348/StructureOptimization/node-meta.json + hash: md5 + md5: f0b3dbe0920af18effcf02a736e3a2cf + size: 64 + - path: nodes/mace_mpa0/348/StructureOptimization/plots.csv + hash: md5 + md5: 62bf94548ffc72134a4c2c1c3c1afb24 + size: 2405 + mace_mpa0_349_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_349_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_349/node-meta.json + hash: md5 + md5: eaef3dd22c71dbe3a8ae612b6bdbcbe3 + size: 64 + params: + params.yaml: + mace_mpa0_349_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/349/StructureOptimization/frames.traj + hash: md5 + md5: 8cf3d0d140ef95c55bff55f9e71010ce + size: 237051 + - path: nodes/mace_mpa0/349/StructureOptimization/node-meta.json + hash: md5 + md5: d9630d68da1fdb7e8c5014dca655316b + size: 64 + - path: nodes/mace_mpa0/349/StructureOptimization/plots.csv + hash: md5 + md5: db567c5966edc402f2382aed23ab53fe + size: 2125 + mace_mpa0_34_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_34_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_30/node-meta.json + hash: md5 + md5: 8d856aed509b16713d1bef33f0e6ff0c + size: 64 + params: + params.yaml: + mace_mpa0_34_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/34/StructureOptimization/frames.traj + hash: md5 + md5: 1357e0f0b9ce016c0548db229a2e228a + size: 456335 + - path: nodes/mace_mpa0/34/StructureOptimization/node-meta.json + hash: md5 + md5: 6d44f795b412ce8f0912bf05cfc0161e + size: 64 + - path: nodes/mace_mpa0/34/StructureOptimization/plots.csv + hash: md5 + md5: 0cbb51edfdf9d4b51526edc6ded92ff7 + size: 6937 + mace_mpa0_350_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_350_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_350/node-meta.json + hash: md5 + md5: 1f1f91308913419ac1f927e621724c6b + size: 64 + params: + params.yaml: + mace_mpa0_350_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/350/StructureOptimization/frames.traj + hash: md5 + md5: 5eab82d813e313fc6791539ebb270c81 + size: 285133 + - path: nodes/mace_mpa0/350/StructureOptimization/node-meta.json + hash: md5 + md5: 34734aec9cb73a2e60a34e4b72ef85d1 + size: 64 + - path: nodes/mace_mpa0/350/StructureOptimization/plots.csv + hash: md5 + md5: c0565a88607ce2031c0106052803cd81 + size: 2631 + mace_mpa0_351_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_351_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_351/node-meta.json + hash: md5 + md5: 3cfeb52c84e3f752fe2e44c16239055f + size: 64 + params: + params.yaml: + mace_mpa0_351_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/351/StructureOptimization/frames.traj + hash: md5 + md5: afa2c7e8afc60cc6be8901b9dfbd8619 + size: 714635 + - path: nodes/mace_mpa0/351/StructureOptimization/node-meta.json + hash: md5 + md5: c12e5834a7859852c68dbf6ee97e78dd + size: 64 + - path: nodes/mace_mpa0/351/StructureOptimization/plots.csv + hash: md5 + md5: b089b2ec54ee2388847d2562dec9e028 + size: 6763 + mace_mpa0_352_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_352_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_352/node-meta.json + hash: md5 + md5: 2924490a3357f2cb17f6b1dd07f3da40 + size: 64 + params: + params.yaml: + mace_mpa0_352_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/352/StructureOptimization/frames.traj + hash: md5 + md5: 6d1496e5095904b6a238a16a3678a0c5 + size: 328823 + - path: nodes/mace_mpa0/352/StructureOptimization/node-meta.json + hash: md5 + md5: 9e2f8225522db5cf67a3a793cb897faf + size: 64 + - path: nodes/mace_mpa0/352/StructureOptimization/plots.csv + hash: md5 + md5: 09cbe61b9f68cd5ecc6b67394a087afd + size: 3040 + mace_mpa0_353_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_353_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_354/node-meta.json + hash: md5 + md5: f9a547013b339a2092afcbec588b8c74 + size: 64 + params: + params.yaml: + mace_mpa0_353_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/353/StructureOptimization/frames.traj + hash: md5 + md5: c5ad4d8577c7e3d22bfc6c6a546fdf7c + size: 492445 + - path: nodes/mace_mpa0/353/StructureOptimization/node-meta.json + hash: md5 + md5: ebc84591c7dc2abf7699f26fd30757e8 + size: 64 + - path: nodes/mace_mpa0/353/StructureOptimization/plots.csv + hash: md5 + md5: 37f13d963da19221be335b9a65612537 + size: 4681 + mace_mpa0_354_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_354_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_353/node-meta.json + hash: md5 + md5: 6bcbfe6c1da0f5471dd8d1eef1021360 + size: 64 + params: + params.yaml: + mace_mpa0_354_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/354/StructureOptimization/frames.traj + hash: md5 + md5: c4d362d140c1a150b6c9d5fc264f3e28 + size: 203044 + - path: nodes/mace_mpa0/354/StructureOptimization/node-meta.json + hash: md5 + md5: 8c94cfa97b2867dcded7a65816dbf533 + size: 64 + - path: nodes/mace_mpa0/354/StructureOptimization/plots.csv + hash: md5 + md5: 1a4e6c96ed88ff5e3506b47d17cbef55 + size: 1794 + mace_mpa0_355_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_355_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_355/node-meta.json + hash: md5 + md5: 54ff83a21093a495e74b2623dff5d7d0 + size: 64 + params: + params.yaml: + mace_mpa0_355_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/355/StructureOptimization/frames.traj + hash: md5 + md5: 1fd4bc7455b6a1d4638aeba2e6aac5b6 + size: 254683 + - path: nodes/mace_mpa0/355/StructureOptimization/node-meta.json + hash: md5 + md5: 99886289523ec8e9adae4b91b4e4f21c + size: 64 + - path: nodes/mace_mpa0/355/StructureOptimization/plots.csv + hash: md5 + md5: 12e9e8f209189de57c98337c0c7eecc5 + size: 2312 + mace_mpa0_356_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_356_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_356/node-meta.json + hash: md5 + md5: 52d92c3a12f115213cc31e82797cd6ea + size: 64 + params: + params.yaml: + mace_mpa0_356_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/356/StructureOptimization/frames.traj + hash: md5 + md5: 36b8e3baf5a268bdb0d56919ce7f9677 + size: 183615 + - path: nodes/mace_mpa0/356/StructureOptimization/node-meta.json + hash: md5 + md5: 5cf950ff427835648ed8e37109c49dee + size: 64 + - path: nodes/mace_mpa0/356/StructureOptimization/plots.csv + hash: md5 + md5: d1fb9322c94acd0604fc0f1faf624c98 + size: 1682 + mace_mpa0_357_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_357_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_358/node-meta.json + hash: md5 + md5: 4e63683df62269742e4a479f8cd97e6f + size: 64 + params: + params.yaml: + mace_mpa0_357_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/357/StructureOptimization/frames.traj + hash: md5 + md5: 9653860aa815529e07f16a3e5c3f34f3 + size: 427061 + - path: nodes/mace_mpa0/357/StructureOptimization/node-meta.json + hash: md5 + md5: a61eea859bc3be1e3d92cd648da8ac84 + size: 64 + - path: nodes/mace_mpa0/357/StructureOptimization/plots.csv + hash: md5 + md5: 7e2be8bebad1208f50ddf2f4c51b973b + size: 4029 + mace_mpa0_358_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_358_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_357/node-meta.json + hash: md5 + md5: 67deaca38553c537b104f0331ff96ac8 + size: 64 + params: + params.yaml: + mace_mpa0_358_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/358/StructureOptimization/frames.traj + hash: md5 + md5: 6bb19f355b87826f0ab17ce6c0cbf9a2 + size: 291867 + - path: nodes/mace_mpa0/358/StructureOptimization/node-meta.json + hash: md5 + md5: 25b8fbaa97ba78ac7905a8768156a411 + size: 64 + - path: nodes/mace_mpa0/358/StructureOptimization/plots.csv + hash: md5 + md5: ecc4629539bf499032b8e316a1ac1b22 + size: 2706 + mace_mpa0_359_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_359_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_359/node-meta.json + hash: md5 + md5: f440d9364c4df23178aa911ba1140fef + size: 64 + params: + params.yaml: + mace_mpa0_359_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/359/StructureOptimization/frames.traj + hash: md5 + md5: 47b36b71f3977c18e99f9c7a87020082 + size: 178795 + - path: nodes/mace_mpa0/359/StructureOptimization/node-meta.json + hash: md5 + md5: 1f296562a4221ca62c6b036e467edfa2 + size: 64 + - path: nodes/mace_mpa0/359/StructureOptimization/plots.csv + hash: md5 + md5: 0e9f68a3f812cd7ca297a02175a8629f + size: 1566 + mace_mpa0_35_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_35_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_67/node-meta.json + hash: md5 + md5: 810efc1cb9180bd594fd95e2b29f6798 + size: 64 + params: + params.yaml: + mace_mpa0_35_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/35/StructureOptimization/frames.traj + hash: md5 + md5: 108616fb71fb58c85128712edfe60597 + size: 289216 + - path: nodes/mace_mpa0/35/StructureOptimization/node-meta.json + hash: md5 + md5: 1366273d220ee0ef5fe99bddb67cc897 + size: 64 + - path: nodes/mace_mpa0/35/StructureOptimization/plots.csv + hash: md5 + md5: 7dd66ac796233715b8b36a93eccc84d5 + size: 4347 + mace_mpa0_360_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_360_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_360/node-meta.json + hash: md5 + md5: b48506c326aa6c112d7fea89c47ed69b + size: 64 + params: + params.yaml: + mace_mpa0_360_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/360/StructureOptimization/frames.traj + hash: md5 + md5: 2eddc5a91c6cd71386ee64e59af44a3b + size: 234800 + - path: nodes/mace_mpa0/360/StructureOptimization/node-meta.json + hash: md5 + md5: 30e25efd3861c03b2702fbeb98fb157a + size: 64 + - path: nodes/mace_mpa0/360/StructureOptimization/plots.csv + hash: md5 + md5: f94da9e7ecb0f0e7f99b0aeb06b4bd94 + size: 2143 + mace_mpa0_361_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_361_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_361/node-meta.json + hash: md5 + md5: 014a7f3104de7f10399d70ed2bd1bd1c + size: 64 + params: + params.yaml: + mace_mpa0_361_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/361/StructureOptimization/frames.traj + hash: md5 + md5: 0e1b32b686a8b595b912dd05b89da1e7 + size: 136468 + - path: nodes/mace_mpa0/361/StructureOptimization/node-meta.json + hash: md5 + md5: 1c71d214b6174226b690617c6aafcf70 + size: 64 + - path: nodes/mace_mpa0/361/StructureOptimization/plots.csv + hash: md5 + md5: 535e93100c61c517c4b8a1bb202aa16b + size: 1361 + mace_mpa0_362_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_362_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_362/node-meta.json + hash: md5 + md5: 7224ee174bd1e59edda94fe08520e8d1 + size: 64 + params: + params.yaml: + mace_mpa0_362_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/362/StructureOptimization/frames.traj + hash: md5 + md5: 23affd785796d17aa3417a1699ebb720 + size: 173673 + - path: nodes/mace_mpa0/362/StructureOptimization/node-meta.json + hash: md5 + md5: 7b0563e460660c671280836a776d7997 + size: 64 + - path: nodes/mace_mpa0/362/StructureOptimization/plots.csv + hash: md5 + md5: 16f824a13b47b9256bc27b80892738b5 + size: 1574 + mace_mpa0_363_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_363_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_363/node-meta.json + hash: md5 + md5: 6748c0c82ed8ee49e518ee9049cfba4c + size: 64 + params: + params.yaml: + mace_mpa0_363_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/363/StructureOptimization/frames.traj + hash: md5 + md5: 7e20b829d302bf3c664743b9a0bb0ce1 + size: 178710 + - path: nodes/mace_mpa0/363/StructureOptimization/node-meta.json + hash: md5 + md5: 6a9483ecaf3545348e38581da47c725b + size: 64 + - path: nodes/mace_mpa0/363/StructureOptimization/plots.csv + hash: md5 + md5: a439ac2680aea3c62ad6db0101e82d30 + size: 1594 + mace_mpa0_364_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_364_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_364/node-meta.json + hash: md5 + md5: be8e635c68c56d1fc00f0bfe0ff96286 + size: 64 + params: + params.yaml: + mace_mpa0_364_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/364/StructureOptimization/frames.traj + hash: md5 + md5: 726d7f283841c21d86d598ac4fee5471 + size: 284064 + - path: nodes/mace_mpa0/364/StructureOptimization/node-meta.json + hash: md5 + md5: 4e132c90013986a7d23f5ce66f4ff9d6 + size: 64 + - path: nodes/mace_mpa0/364/StructureOptimization/plots.csv + hash: md5 + md5: 085ce77ebd1591060d1733d0ad099e9f + size: 2589 + mace_mpa0_365_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_365_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_365/node-meta.json + hash: md5 + md5: 04e80ee8171bd5edf695d09ca6d17e41 + size: 64 + params: + params.yaml: + mace_mpa0_365_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/365/StructureOptimization/frames.traj + hash: md5 + md5: 4abf829b0951bd172635ca9726be8a38 + size: 996 + - path: nodes/mace_mpa0/365/StructureOptimization/node-meta.json + hash: md5 + md5: ce66082f33c5a5c66d78d464824ee498 + size: 64 + - path: nodes/mace_mpa0/365/StructureOptimization/plots.csv + hash: md5 + md5: 78323c9643e031346a8a69a10bf94646 + size: 52 + mace_mpa0_366_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_366_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_366/node-meta.json + hash: md5 + md5: 0e13658266f5470a410b4d85c4a0244b + size: 64 + params: + params.yaml: + mace_mpa0_366_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/366/StructureOptimization/frames.traj + hash: md5 + md5: db12b71b43ea00e5e77bfd20979f82de + size: 80495 + - path: nodes/mace_mpa0/366/StructureOptimization/node-meta.json + hash: md5 + md5: 90cc36aa18b5ed151bd028295ad9da29 + size: 64 + - path: nodes/mace_mpa0/366/StructureOptimization/plots.csv + hash: md5 + md5: cf001bdb5426432e72390ccf549cc7ab + size: 1343 + mace_mpa0_367_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_367_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_367/node-meta.json + hash: md5 + md5: 15f95b4938ed8d424cd7ac22d61b482c + size: 64 + params: + params.yaml: + mace_mpa0_367_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/367/StructureOptimization/frames.traj + hash: md5 + md5: 1ba6da8a58934f85a082a8ffecd581b9 + size: 141570 + - path: nodes/mace_mpa0/367/StructureOptimization/node-meta.json + hash: md5 + md5: 3e58cf6c330de0b5d3a63b6cf60c4a48 + size: 64 + - path: nodes/mace_mpa0/367/StructureOptimization/plots.csv + hash: md5 + md5: ebba3b5b301d3a1f515efc246e461e83 + size: 1985 + mace_mpa0_368_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_368_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_368/node-meta.json + hash: md5 + md5: e5cf4dcd5c0cf854b81bd8eb72bde207 + size: 64 + params: + params.yaml: + mace_mpa0_368_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/368/StructureOptimization/frames.traj + hash: md5 + md5: 77274a3e18be5ce0acdb59698aa1942d + size: 141228 + - path: nodes/mace_mpa0/368/StructureOptimization/node-meta.json + hash: md5 + md5: 23d7f0d17d28974c8fb5a3cfdb01572f + size: 64 + - path: nodes/mace_mpa0/368/StructureOptimization/plots.csv + hash: md5 + md5: 5a9ec6eb1425d62b4559b1dae6e35c16 + size: 2043 + mace_mpa0_369_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_369_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_369/node-meta.json + hash: md5 + md5: d6cfbcafe90c507710b491910a8c1a8a + size: 64 + params: + params.yaml: + mace_mpa0_369_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/369/StructureOptimization/frames.traj + hash: md5 + md5: eef512c95ce2f3cbb8d61b61940e81ba + size: 122508 + - path: nodes/mace_mpa0/369/StructureOptimization/node-meta.json + hash: md5 + md5: 45f64c8e31ce49868af5ca1f3a74a14f + size: 64 + - path: nodes/mace_mpa0/369/StructureOptimization/plots.csv + hash: md5 + md5: 0df48cb4797c4f8ca917362930f4ff26 + size: 1697 + mace_mpa0_36_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_36_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_28/node-meta.json + hash: md5 + md5: 7af5c16a736ae18a3c82e097afe969ac + size: 64 + params: + params.yaml: + mace_mpa0_36_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/36/StructureOptimization/frames.traj + hash: md5 + md5: e2e45eb2160f732615b0b54bbd1e3242 + size: 113450 + - path: nodes/mace_mpa0/36/StructureOptimization/node-meta.json + hash: md5 + md5: 344d18ed9ad65332f5b145d624d97dd8 + size: 64 + - path: nodes/mace_mpa0/36/StructureOptimization/plots.csv + hash: md5 + md5: 4108569c4117de31a55b02449846c900 + size: 1619 + mace_mpa0_370_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_370_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_371/node-meta.json + hash: md5 + md5: b2e43da99066fd57f13c519c7c73ff40 + size: 64 + params: + params.yaml: + mace_mpa0_370_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/370/StructureOptimization/frames.traj + hash: md5 + md5: 159f48e151a030736e4e97c889c5ba20 + size: 204965 + - path: nodes/mace_mpa0/370/StructureOptimization/node-meta.json + hash: md5 + md5: 7ff3baaa08cb0abff8b3464e34906bc1 + size: 64 + - path: nodes/mace_mpa0/370/StructureOptimization/plots.csv + hash: md5 + md5: b3a676aadaa2733495710e3264b93e37 + size: 3022 + mace_mpa0_371_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_371_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_370/node-meta.json + hash: md5 + md5: 2bbe5656a1020a9e7bd19474b8c519d8 + size: 64 + params: + params.yaml: + mace_mpa0_371_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/371/StructureOptimization/frames.traj + hash: md5 + md5: 251eed673aabf2ffeb41778975604684 + size: 141638 + - path: nodes/mace_mpa0/371/StructureOptimization/node-meta.json + hash: md5 + md5: a9229a0f9a30995122f26044413aaf65 + size: 64 + - path: nodes/mace_mpa0/371/StructureOptimization/plots.csv + hash: md5 + md5: ad451cff5089cfb53a653dce4bc96382 + size: 1981 + mace_mpa0_372_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_372_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_372/node-meta.json + hash: md5 + md5: 606f2d584bbda67615fbd5b3c19125d7 + size: 64 + params: + params.yaml: + mace_mpa0_372_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/372/StructureOptimization/frames.traj + hash: md5 + md5: bf9c6d1bed664fcc760ab38fa3d7e879 + size: 104710 + - path: nodes/mace_mpa0/372/StructureOptimization/node-meta.json + hash: md5 + md5: 97f8aa2bffe8c2cb2a9d7ef0b44172cd + size: 64 + - path: nodes/mace_mpa0/372/StructureOptimization/plots.csv + hash: md5 + md5: e96fcdaee9cbca8ef551a7008260b583 + size: 1493 + mace_mpa0_373_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_373_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_375/node-meta.json + hash: md5 + md5: 69d4c57f4a1c5fc56ec43fcb00890747 + size: 64 + params: + params.yaml: + mace_mpa0_373_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/373/StructureOptimization/frames.traj + hash: md5 + md5: 7ba720f77ee6c44a32329e55c3b89e3b + size: 155938 + - path: nodes/mace_mpa0/373/StructureOptimization/node-meta.json + hash: md5 + md5: ab329a13d175246dc6657193caefe8a0 + size: 64 + - path: nodes/mace_mpa0/373/StructureOptimization/plots.csv + hash: md5 + md5: 717c7af626e2b8ff9446279fcaacc068 + size: 2249 + mace_mpa0_374_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_374_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_373/node-meta.json + hash: md5 + md5: 4bc3ee1a444c3a6dc6702cf1ea477130 + size: 64 + params: + params.yaml: + mace_mpa0_374_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/374/StructureOptimization/frames.traj + hash: md5 + md5: 2c6af8fb9978509a92c223b9a52ddce3 + size: 147545 + - path: nodes/mace_mpa0/374/StructureOptimization/node-meta.json + hash: md5 + md5: ea1e7325493a1d570e0914a652ce22dd + size: 64 + - path: nodes/mace_mpa0/374/StructureOptimization/plots.csv + hash: md5 + md5: a0df888058f84de1737c2e22a56791c7 + size: 2136 + mace_mpa0_375_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_375_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_374/node-meta.json + hash: md5 + md5: 6d25fbb0893363aa2c4d98ea2a98f428 + size: 64 + params: + params.yaml: + mace_mpa0_375_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/375/StructureOptimization/frames.traj + hash: md5 + md5: a496d2c5b6e912460f5c7c80d834f653 + size: 123268 + - path: nodes/mace_mpa0/375/StructureOptimization/node-meta.json + hash: md5 + md5: 362f88840c6a8404213f8851a987d721 + size: 64 + - path: nodes/mace_mpa0/375/StructureOptimization/plots.csv + hash: md5 + md5: dea8757b7fcc7aa6ec63253071ca9f17 + size: 1774 + mace_mpa0_376_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_376_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_378/node-meta.json + hash: md5 + md5: 4d2bd0f1ee2b2f81dd582133c7762f6c + size: 64 + params: + params.yaml: + mace_mpa0_376_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/376/StructureOptimization/frames.traj + hash: md5 + md5: 17719178aa0ee7b66af754a66c0c62d4 + size: 124677 + - path: nodes/mace_mpa0/376/StructureOptimization/node-meta.json + hash: md5 + md5: a7590f4252ec5185d15768ba83ad0021 + size: 64 + - path: nodes/mace_mpa0/376/StructureOptimization/plots.csv + hash: md5 + md5: 7bf0a8d1ea006d71bdcf598d5f8cdbb8 + size: 1721 + mace_mpa0_377_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_377_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_376/node-meta.json + hash: md5 + md5: 12ddde75286746112b1c76518ee4be23 + size: 64 + params: + params.yaml: + mace_mpa0_377_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/377/StructureOptimization/frames.traj + hash: md5 + md5: 8abb948aea5e1d4e10063b575ec4de53 + size: 432854 + - path: nodes/mace_mpa0/377/StructureOptimization/node-meta.json + hash: md5 + md5: bec91f471bcc70a7cde8fc79d7990b2f + size: 64 + - path: nodes/mace_mpa0/377/StructureOptimization/plots.csv + hash: md5 + md5: e80d3aedd0105d5529ab20eb7b4c4b0b + size: 6806 + mace_mpa0_378_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_378_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_377/node-meta.json + hash: md5 + md5: 726c4a2f84f79a5fe265f6f0e04d50f3 + size: 64 + params: + params.yaml: + mace_mpa0_378_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/378/StructureOptimization/frames.traj + hash: md5 + md5: e9f7a24d28b75688219719d376c11ffa + size: 139699 + - path: nodes/mace_mpa0/378/StructureOptimization/node-meta.json + hash: md5 + md5: 2f22c34e106f22b95bd10b0572e5be81 + size: 64 + - path: nodes/mace_mpa0/378/StructureOptimization/plots.csv + hash: md5 + md5: 39e040992d81d0679934f7d752381314 + size: 1910 + mace_mpa0_379_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_379_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_379/node-meta.json + hash: md5 + md5: c8cd6374a55f7651c4c2675b6295b924 + size: 64 + params: + params.yaml: + mace_mpa0_379_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/379/StructureOptimization/frames.traj + hash: md5 + md5: ee910ad16dad9d9e6f88fd34e9cfa73e + size: 359788 + - path: nodes/mace_mpa0/379/StructureOptimization/node-meta.json + hash: md5 + md5: 1882d438d8339163930b8ccf7d612ec3 + size: 64 + - path: nodes/mace_mpa0/379/StructureOptimization/plots.csv + hash: md5 + md5: c4fa276cdc7ed63fe08ac60129ad80f7 + size: 5383 + mace_mpa0_37_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_37_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_29/node-meta.json + hash: md5 + md5: dec85b2d8a1b4127f466ca43703b6a70 + size: 64 + params: + params.yaml: + mace_mpa0_37_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/37/StructureOptimization/frames.traj + hash: md5 + md5: c85ebaca3707e9c3f387ec5c2bb1d9fa + size: 434381 + - path: nodes/mace_mpa0/37/StructureOptimization/node-meta.json + hash: md5 + md5: bec913ecef936fd7a4b51ff0d7ee59c4 + size: 64 + - path: nodes/mace_mpa0/37/StructureOptimization/plots.csv + hash: md5 + md5: 0be2707f332c231637ed0275db17c5fd + size: 6920 + mace_mpa0_380_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_380_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_380/node-meta.json + hash: md5 + md5: f6e299cd4d1ab76a9c9a452c5d1b360d + size: 64 + params: + params.yaml: + mace_mpa0_380_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/380/StructureOptimization/frames.traj + hash: md5 + md5: e76242e0b899dce4647124cedc85210d + size: 147497 + - path: nodes/mace_mpa0/380/StructureOptimization/node-meta.json + hash: md5 + md5: aa361f1c992e41d697c82d7380baa6b4 + size: 64 + - path: nodes/mace_mpa0/380/StructureOptimization/plots.csv + hash: md5 + md5: fa94c1208fb34e643bcbae52ba7e5dd1 + size: 2140 + mace_mpa0_381_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_381_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_381/node-meta.json + hash: md5 + md5: 932aeeade6a29adea40f9d8e1a752c43 + size: 64 + params: + params.yaml: + mace_mpa0_381_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/381/StructureOptimization/frames.traj + hash: md5 + md5: f9ffcb05a55254e0cc94513838d4006c + size: 241328 + - path: nodes/mace_mpa0/381/StructureOptimization/node-meta.json + hash: md5 + md5: 770afa9b2a9b9d7736220a409c0e134e + size: 64 + - path: nodes/mace_mpa0/381/StructureOptimization/plots.csv + hash: md5 + md5: 11e5bdf151b1e8d58b19dfffbdfb8b8d + size: 3574 + mace_mpa0_382_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_382_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_382/node-meta.json + hash: md5 + md5: 62f11b51bc206c40c4d9473041811393 + size: 64 + params: + params.yaml: + mace_mpa0_382_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/382/StructureOptimization/frames.traj + hash: md5 + md5: be8d782606e00225286f891059a9a36f + size: 106944 + - path: nodes/mace_mpa0/382/StructureOptimization/node-meta.json + hash: md5 + md5: f7e6a1368776ee9bbfb2ac1ddbd99e0f + size: 64 + - path: nodes/mace_mpa0/382/StructureOptimization/plots.csv + hash: md5 + md5: 14ec16c29c5e97eca207a68d3958c500 + size: 1534 + mace_mpa0_383_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_383_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_383/node-meta.json + hash: md5 + md5: ac16625bcdbde4f44c8424cb92e3e8ec + size: 64 + params: + params.yaml: + mace_mpa0_383_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/383/StructureOptimization/frames.traj + hash: md5 + md5: f2cf82f0480f0d6b9a6d36ea3cd7d00b + size: 124978 + - path: nodes/mace_mpa0/383/StructureOptimization/node-meta.json + hash: md5 + md5: 41c1e4d00773eed9ec21beb80cf3c956 + size: 64 + - path: nodes/mace_mpa0/383/StructureOptimization/plots.csv + hash: md5 + md5: 141990395d1f80b58c9e65501651f083 + size: 1736 + mace_mpa0_384_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_384_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_384/node-meta.json + hash: md5 + md5: b01a6e13bd204ab790f189334521167c + size: 64 + params: + params.yaml: + mace_mpa0_384_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/384/StructureOptimization/frames.traj + hash: md5 + md5: 20ec39b758190b9de318b0b8516a8542 + size: 432328 + - path: nodes/mace_mpa0/384/StructureOptimization/node-meta.json + hash: md5 + md5: fc6d1f6769e5fd17faff7b209aaddc53 + size: 64 + - path: nodes/mace_mpa0/384/StructureOptimization/plots.csv + hash: md5 + md5: fc896ed776814c8cfc842cbb54cb23cc + size: 6844 + mace_mpa0_385_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_385_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_385/node-meta.json + hash: md5 + md5: 3a16401a6f3cf9a7d0c1b585ac3c703e + size: 64 + params: + params.yaml: + mace_mpa0_385_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/385/StructureOptimization/frames.traj + hash: md5 + md5: 6e977ab760575abf8ea753c67f8e4d2e + size: 110190 + - path: nodes/mace_mpa0/385/StructureOptimization/node-meta.json + hash: md5 + md5: 0eff086135dcd0bacffb7da515c6766e + size: 64 + - path: nodes/mace_mpa0/385/StructureOptimization/plots.csv + hash: md5 + md5: 3e1d37eaf19d06ed9c748f8cfcf75670 + size: 1504 + mace_mpa0_386_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_386_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_386/node-meta.json + hash: md5 + md5: 861f96796d1c255a126510b6532cd825 + size: 64 + params: + params.yaml: + mace_mpa0_386_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/386/StructureOptimization/frames.traj + hash: md5 + md5: 8ea9e0b6b401691b13bb598490711e50 + size: 150482 + - path: nodes/mace_mpa0/386/StructureOptimization/node-meta.json + hash: md5 + md5: 851c96f5b6f5464274594022ec3b8176 + size: 64 + - path: nodes/mace_mpa0/386/StructureOptimization/plots.csv + hash: md5 + md5: d866a5673af79c0c358e03c5fb238dc9 + size: 2105 + mace_mpa0_387_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_387_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_387/node-meta.json + hash: md5 + md5: fd49e87e98de744aabb2c0f552aab497 + size: 64 + params: + params.yaml: + mace_mpa0_387_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/387/StructureOptimization/frames.traj + hash: md5 + md5: 2db0274465e80caf3ac7664510261c06 + size: 126736 + - path: nodes/mace_mpa0/387/StructureOptimization/node-meta.json + hash: md5 + md5: 6724556498649c66c82f713218ee623a + size: 64 + - path: nodes/mace_mpa0/387/StructureOptimization/plots.csv + hash: md5 + md5: 833ae74441c4bbece75ba7a4279ace35 + size: 1786 + mace_mpa0_388_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_388_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_388/node-meta.json + hash: md5 + md5: 270889f8e242227b90f72e09ff1a1265 + size: 64 + params: + params.yaml: + mace_mpa0_388_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/388/StructureOptimization/frames.traj + hash: md5 + md5: 98e302440b4264a8aea4ea19eda18526 + size: 143485 + - path: nodes/mace_mpa0/388/StructureOptimization/node-meta.json + hash: md5 + md5: cb261f066ab54e7b5a9e7732201a35f4 + size: 64 + - path: nodes/mace_mpa0/388/StructureOptimization/plots.csv + hash: md5 + md5: 332d29b120aab858656dce06db960186 + size: 2061 + mace_mpa0_389_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_389_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_389/node-meta.json + hash: md5 + md5: 8fc749d34a3f2eecc99299f1294b17b2 + size: 64 + params: + params.yaml: + mace_mpa0_389_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/389/StructureOptimization/frames.traj + hash: md5 + md5: b739d819f2d02f4ea10e153772d7b2a8 + size: 144098 + - path: nodes/mace_mpa0/389/StructureOptimization/node-meta.json + hash: md5 + md5: 8f89be283a894d42a93a218c292befb8 + size: 64 + - path: nodes/mace_mpa0/389/StructureOptimization/plots.csv + hash: md5 + md5: 6da863a65e637b03ff599fd52a6aae6a + size: 2044 + mace_mpa0_38_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_38_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_31/node-meta.json + hash: md5 + md5: e5f519bf95ae317e2ca5cfd44f990b24 + size: 64 + params: + params.yaml: + mace_mpa0_38_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/38/StructureOptimization/frames.traj + hash: md5 + md5: 235627d418ac0e7d4896f5513080dd32 + size: 427451 + - path: nodes/mace_mpa0/38/StructureOptimization/node-meta.json + hash: md5 + md5: 8f179100e3fb3ec6c3a8654404bfedc5 + size: 64 + - path: nodes/mace_mpa0/38/StructureOptimization/plots.csv + hash: md5 + md5: e9b1e3fd00b076ef467ccc605f38259a + size: 6835 + mace_mpa0_390_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_390_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_390/node-meta.json + hash: md5 + md5: d2aabae5f69f4f833f6e36c9fe1f5f1a + size: 64 + params: + params.yaml: + mace_mpa0_390_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/390/StructureOptimization/frames.traj + hash: md5 + md5: 85a4ae2be417f2858ea64bffc442270f + size: 125010 + - path: nodes/mace_mpa0/390/StructureOptimization/node-meta.json + hash: md5 + md5: 74337b62104407fec78d88b6ae4ab7c0 + size: 64 + - path: nodes/mace_mpa0/390/StructureOptimization/plots.csv + hash: md5 + md5: b98141c2a1e0bfd6f36cbb84944a926b + size: 1736 + mace_mpa0_391_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_391_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_391/node-meta.json + hash: md5 + md5: 367a3c25025d4155b68c8f1c1faa40fc + size: 64 + params: + params.yaml: + mace_mpa0_391_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/391/StructureOptimization/frames.traj + hash: md5 + md5: 859abe3ab8531719e4993c2661ff72e6 + size: 141219 + - path: nodes/mace_mpa0/391/StructureOptimization/node-meta.json + hash: md5 + md5: a4a4dcb01d5bb37545598db7470c0c21 + size: 64 + - path: nodes/mace_mpa0/391/StructureOptimization/plots.csv + hash: md5 + md5: 3894d7bd54f2242aff2e1b0c4c7af02e + size: 2047 + mace_mpa0_392_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_392_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_392/node-meta.json + hash: md5 + md5: fe656495a67189dd2ad26da38f3d140c + size: 64 + params: + params.yaml: + mace_mpa0_392_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/392/StructureOptimization/frames.traj + hash: md5 + md5: e6f69264fd3d9e9ef1240f303f394b3b + size: 454710 + - path: nodes/mace_mpa0/392/StructureOptimization/node-meta.json + hash: md5 + md5: 6bbd954ac5530da41228efbd62223271 + size: 64 + - path: nodes/mace_mpa0/392/StructureOptimization/plots.csv + hash: md5 + md5: dad4a50f3b90436d813cc550dc39aa51 + size: 6859 + mace_mpa0_393_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_393_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_393/node-meta.json + hash: md5 + md5: e40385c40502013385ba45333e6fb0a4 + size: 64 + params: + params.yaml: + mace_mpa0_393_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/393/StructureOptimization/frames.traj + hash: md5 + md5: b7b8d96124a0ac295e8f15898a7e180d + size: 141773 + - path: nodes/mace_mpa0/393/StructureOptimization/node-meta.json + hash: md5 + md5: 345236537a6ab78bc0739cf96110972c + size: 64 + - path: nodes/mace_mpa0/393/StructureOptimization/plots.csv + hash: md5 + md5: 873ca442e0e38a5199b77f401cb6210a + size: 2006 + mace_mpa0_394_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_394_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_394/node-meta.json + hash: md5 + md5: b4dd0e8985b5df384445af9bf882a915 + size: 64 + params: + params.yaml: + mace_mpa0_394_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/394/StructureOptimization/frames.traj + hash: md5 + md5: 8ccdb1baf3ae1fd0eb72ba68fbb7aa11 + size: 141988 + - path: nodes/mace_mpa0/394/StructureOptimization/node-meta.json + hash: md5 + md5: 1f64d50db3ec30eb516e63d224d611b5 + size: 64 + - path: nodes/mace_mpa0/394/StructureOptimization/plots.csv + hash: md5 + md5: d7de0c6ba6e7c726cb6630bd7dd209e0 + size: 1968 + mace_mpa0_395_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_395_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_395/node-meta.json + hash: md5 + md5: 4e87c0ab3e5d7f70a378389187955d6f + size: 64 + params: + params.yaml: + mace_mpa0_395_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/395/StructureOptimization/frames.traj + hash: md5 + md5: 5709b584e461601490c19ab60c88b43b + size: 150110 + - path: nodes/mace_mpa0/395/StructureOptimization/node-meta.json + hash: md5 + md5: 7193cdd2c9f3949e230c34b80eabb63d + size: 64 + - path: nodes/mace_mpa0/395/StructureOptimization/plots.csv + hash: md5 + md5: 32fb4695fafa94c1bf8516308ef5a9ae + size: 2106 + mace_mpa0_396_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_396_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_396/node-meta.json + hash: md5 + md5: 66d69d075d5c0b48ddeb7c56d5af4368 + size: 64 + params: + params.yaml: + mace_mpa0_396_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/396/StructureOptimization/frames.traj + hash: md5 + md5: 8d7388c4688ef5d1e67d5b95abb8d593 + size: 145559 + - path: nodes/mace_mpa0/396/StructureOptimization/node-meta.json + hash: md5 + md5: 7cd0d0129069359218fd48f9508ebe77 + size: 64 + - path: nodes/mace_mpa0/396/StructureOptimization/plots.csv + hash: md5 + md5: 5a8b862aae3137614962c9eda508b0fa + size: 2099 + mace_mpa0_397_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_397_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_398/node-meta.json + hash: md5 + md5: 2a8616d52dbfffde1cd23f04e1151db6 + size: 64 + params: + params.yaml: + mace_mpa0_397_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/397/StructureOptimization/frames.traj + hash: md5 + md5: 6a0d865cf14b452b33afb1e7140df97a + size: 349916 + - path: nodes/mace_mpa0/397/StructureOptimization/node-meta.json + hash: md5 + md5: e28e01b093a8d97ca98563ada468078a + size: 64 + - path: nodes/mace_mpa0/397/StructureOptimization/plots.csv + hash: md5 + md5: 3f1d728ff47fede5ebf2c2905a533d7d + size: 5195 + mace_mpa0_398_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_398_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_397/node-meta.json + hash: md5 + md5: c2ba2be984ac7dda268af73ded05323e + size: 64 + params: + params.yaml: + mace_mpa0_398_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/398/StructureOptimization/frames.traj + hash: md5 + md5: 1b00f5ca8f78ef729eb806b96f2a0246 + size: 184151 + - path: nodes/mace_mpa0/398/StructureOptimization/node-meta.json + hash: md5 + md5: 1a5c30289a0910e000a526fbc42ba7c5 + size: 64 + - path: nodes/mace_mpa0/398/StructureOptimization/plots.csv + hash: md5 + md5: 4fe5481602122acee7b9c08a4abe56f9 + size: 2732 + mace_mpa0_399_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_399_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_399/node-meta.json + hash: md5 + md5: 914b3bcb2d2b3fcabaed21290949175f + size: 64 + params: + params.yaml: + mace_mpa0_399_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/399/StructureOptimization/frames.traj + hash: md5 + md5: 845fd14448dc226c6fc6b94c6d771dee + size: 106627 + - path: nodes/mace_mpa0/399/StructureOptimization/node-meta.json + hash: md5 + md5: ef59433dfab86e59220755dd452b47a7 + size: 64 + - path: nodes/mace_mpa0/399/StructureOptimization/plots.csv + hash: md5 + md5: 87a77dada966dc3077fb2b68d21e9e56 + size: 1501 + mace_mpa0_39_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_39_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_34/node-meta.json + hash: md5 + md5: f11a8135e30eb59d539155584b145e77 + size: 64 + params: + params.yaml: + mace_mpa0_39_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/39/StructureOptimization/frames.traj + hash: md5 + md5: 9e1b047d8c2cf9956b00549e86295c06 + size: 427202 + - path: nodes/mace_mpa0/39/StructureOptimization/node-meta.json + hash: md5 + md5: f9e5aa6d21e7a448f8d0f48673347805 + size: 64 + - path: nodes/mace_mpa0/39/StructureOptimization/plots.csv + hash: md5 + md5: 9b46804199166e0373508e838ae40c68 + size: 6934 + mace_mpa0_3_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_3_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_2/node-meta.json + hash: md5 + md5: 2fc8945f8f91a7228c9c9bf74512c99b + size: 64 + params: + params.yaml: + mace_mpa0_3_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/3/StructureOptimization/frames.traj + hash: md5 + md5: daebe9195219a175cf8ea997e91439ef + size: 148615 + - path: nodes/mace_mpa0/3/StructureOptimization/node-meta.json + hash: md5 + md5: 01319c39dc2b7e3439d7d4fde9fd51bf + size: 64 + - path: nodes/mace_mpa0/3/StructureOptimization/plots.csv + hash: md5 + md5: e3da388379a413a8f53cba94dd201a25 + size: 2152 + mace_mpa0_400_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_400_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_400/node-meta.json + hash: md5 + md5: 70e1d8bb9d7dc760af2de907e951bcd8 + size: 64 + params: + params.yaml: + mace_mpa0_400_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/400/StructureOptimization/frames.traj + hash: md5 + md5: 3e591dd7127aed74a1a11ea36d443e02 + size: 219989 + - path: nodes/mace_mpa0/400/StructureOptimization/node-meta.json + hash: md5 + md5: cc92332211da7fbf6b5e6238c688c7b0 + size: 64 + - path: nodes/mace_mpa0/400/StructureOptimization/plots.csv + hash: md5 + md5: 1e8193afc56b128b0f4babdc5cd8a8b5 + size: 3236 + mace_mpa0_401_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_401_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_401/node-meta.json + hash: md5 + md5: c74c58e94145e546279fdc52412ec32b + size: 64 + params: + params.yaml: + mace_mpa0_401_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/401/StructureOptimization/frames.traj + hash: md5 + md5: 68a926edaa7fbc6315a3dfaff7ef4870 + size: 106995 + - path: nodes/mace_mpa0/401/StructureOptimization/node-meta.json + hash: md5 + md5: 0d79220279295c2a969e3e5abea75565 + size: 64 + - path: nodes/mace_mpa0/401/StructureOptimization/plots.csv + hash: md5 + md5: a8e6afd8c163279f796c61e754bbb290 + size: 1542 + mace_mpa0_402_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_402_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_402/node-meta.json + hash: md5 + md5: 3336b981010ec1f04342849be2d76b0d + size: 64 + params: + params.yaml: + mace_mpa0_402_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/402/StructureOptimization/frames.traj + hash: md5 + md5: 8853643ffc4ffb122a1cc0154f47d420 + size: 124675 + - path: nodes/mace_mpa0/402/StructureOptimization/node-meta.json + hash: md5 + md5: 7d045df2ad59c5f00251b5363299010f + size: 64 + - path: nodes/mace_mpa0/402/StructureOptimization/plots.csv + hash: md5 + md5: f22ffbf38b58e88d94c55c824f93f524 + size: 1723 + mace_mpa0_403_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_403_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_403/node-meta.json + hash: md5 + md5: 0d85fd746f369f31ea4fdf46e6d5bf0b + size: 64 + params: + params.yaml: + mace_mpa0_403_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/403/StructureOptimization/frames.traj + hash: md5 + md5: e39c6abb43ae8f57ca71430be76007d8 + size: 431364 + - path: nodes/mace_mpa0/403/StructureOptimization/node-meta.json + hash: md5 + md5: 7e192e2cff54446802701970a6d07bc8 + size: 64 + - path: nodes/mace_mpa0/403/StructureOptimization/plots.csv + hash: md5 + md5: 47da725f10a0c3b3481c9ad4d7d17152 + size: 6866 + mace_mpa0_404_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_404_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_405/node-meta.json + hash: md5 + md5: 9af9fd77533a003ad8d7460223c0b933 + size: 64 + params: + params.yaml: + mace_mpa0_404_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/404/StructureOptimization/frames.traj + hash: md5 + md5: c9441f69a951eb6c0ed0977980bff7e0 + size: 110267 + - path: nodes/mace_mpa0/404/StructureOptimization/node-meta.json + hash: md5 + md5: 873febd79ee58e205ddb2cb3fb0f8cd2 + size: 64 + - path: nodes/mace_mpa0/404/StructureOptimization/plots.csv + hash: md5 + md5: ec9c56f1855e14f95b888da683a9ee8c + size: 1518 + mace_mpa0_405_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_405_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_404/node-meta.json + hash: md5 + md5: af42a5bbfd9e1bf35199c81964a2e79b + size: 64 + params: + params.yaml: + mace_mpa0_405_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/405/StructureOptimization/frames.traj + hash: md5 + md5: 5af63e8904449f61d753c88cf68f53a1 + size: 150612 + - path: nodes/mace_mpa0/405/StructureOptimization/node-meta.json + hash: md5 + md5: b3f1ae1a14b052a504ff65e3a48ff63b + size: 64 + - path: nodes/mace_mpa0/405/StructureOptimization/plots.csv + hash: md5 + md5: 24479bd10e505de409bc36eabd8bc6e1 + size: 2120 + mace_mpa0_406_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_406_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_406/node-meta.json + hash: md5 + md5: 829701816e0d9ae9e3c4271fc3b16c25 + size: 64 + params: + params.yaml: + mace_mpa0_406_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/406/StructureOptimization/frames.traj + hash: md5 + md5: 0bae06b0429d8810e590a45dbf8ce5c8 + size: 122738 + - path: nodes/mace_mpa0/406/StructureOptimization/node-meta.json + hash: md5 + md5: 86b521fc2878708592bad8ecde30c817 + size: 64 + - path: nodes/mace_mpa0/406/StructureOptimization/plots.csv + hash: md5 + md5: 2fd73a0715ffc0ef4db3862f1fc8d27f + size: 1705 + mace_mpa0_407_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_407_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_407/node-meta.json + hash: md5 + md5: 4724085939b40e822315c75c8efb3523 + size: 64 + params: + params.yaml: + mace_mpa0_407_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/407/StructureOptimization/frames.traj + hash: md5 + md5: 2061b3b0dd419232937512cdf00fa6b3 + size: 143878 + - path: nodes/mace_mpa0/407/StructureOptimization/node-meta.json + hash: md5 + md5: 9d86871d73e60cfc64ee5c587bf0b1dc + size: 64 + - path: nodes/mace_mpa0/407/StructureOptimization/plots.csv + hash: md5 + md5: 37a5e4e52a40e98cefd50336d3ac2536 + size: 2064 + mace_mpa0_408_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_408_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_408/node-meta.json + hash: md5 + md5: a1dddc05025870f579e132a38ea1cda0 + size: 64 + params: + params.yaml: + mace_mpa0_408_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/408/StructureOptimization/frames.traj + hash: md5 + md5: 1ec7348e67a9726d34e525ea3836aa03 + size: 143570 + - path: nodes/mace_mpa0/408/StructureOptimization/node-meta.json + hash: md5 + md5: fae33b2c1a042c2a84153eb3dddcd4c7 + size: 64 + - path: nodes/mace_mpa0/408/StructureOptimization/plots.csv + hash: md5 + md5: f8dd4e8ba07c4cb6042346f4d52e65ae + size: 2029 + mace_mpa0_409_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_409_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_409/node-meta.json + hash: md5 + md5: 58e35133d0338b095eb26ffeca8df24e + size: 64 + params: + params.yaml: + mace_mpa0_409_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/409/StructureOptimization/frames.traj + hash: md5 + md5: d82084f53b6bf3998dcae017d13b76f5 + size: 124741 + - path: nodes/mace_mpa0/409/StructureOptimization/node-meta.json + hash: md5 + md5: 6d6f51ec9046ab45552364f3cb1017d5 + size: 64 + - path: nodes/mace_mpa0/409/StructureOptimization/plots.csv + hash: md5 + md5: d59fea636d95a6e7dca9bc935564afde + size: 1740 + mace_mpa0_40_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_40_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_27/node-meta.json + hash: md5 + md5: 2aba496079cbdf8c20b84e8e25147d6d + size: 64 + params: + params.yaml: + mace_mpa0_40_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/40/StructureOptimization/frames.traj + hash: md5 + md5: aa1d754d3d590be33075a18a83080a29 + size: 236301 + - path: nodes/mace_mpa0/40/StructureOptimization/node-meta.json + hash: md5 + md5: 2418a07f397e45b5b074e5087c8b5f80 + size: 64 + - path: nodes/mace_mpa0/40/StructureOptimization/plots.csv + hash: md5 + md5: 21243a45efcc5d21a499fae7dcb3c462 + size: 3571 + mace_mpa0_410_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_410_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_410/node-meta.json + hash: md5 + md5: 03c94702d9aa5a10f0f54ad676ea2fd1 + size: 64 + params: + params.yaml: + mace_mpa0_410_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/410/StructureOptimization/frames.traj + hash: md5 + md5: ab6c7638b592c5400ce2eddbbba9e26e + size: 141138 + - path: nodes/mace_mpa0/410/StructureOptimization/node-meta.json + hash: md5 + md5: d578aa43678200a37712922d36e617e0 + size: 64 + - path: nodes/mace_mpa0/410/StructureOptimization/plots.csv + hash: md5 + md5: f0e40341441fd77c3aa9de1a8d708217 + size: 2054 + mace_mpa0_411_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_411_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_412/node-meta.json + hash: md5 + md5: 3c37fc11cdd52590abfac3ec4b422bff + size: 64 + params: + params.yaml: + mace_mpa0_411_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/411/StructureOptimization/frames.traj + hash: md5 + md5: 62aa79d5246874a4d2e196c32998b8ec + size: 353125 + - path: nodes/mace_mpa0/411/StructureOptimization/node-meta.json + hash: md5 + md5: dc0cdcbfbbd2de2769383d7351b87429 + size: 64 + - path: nodes/mace_mpa0/411/StructureOptimization/plots.csv + hash: md5 + md5: e93f52103c58c67bf7934840bba1c5d9 + size: 5250 + mace_mpa0_412_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_412_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_411/node-meta.json + hash: md5 + md5: dfbf605e86e4de4b9df45ca4ba93abf0 + size: 64 + params: + params.yaml: + mace_mpa0_412_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/412/StructureOptimization/frames.traj + hash: md5 + md5: 12543ff80c4eb6ef70f3d04a327cd315 + size: 143713 + - path: nodes/mace_mpa0/412/StructureOptimization/node-meta.json + hash: md5 + md5: aac39ce0ebf093912166a3bc38b9ec19 + size: 64 + - path: nodes/mace_mpa0/412/StructureOptimization/plots.csv + hash: md5 + md5: 23493f75558dfe9afd545511bf27184a + size: 2030 + mace_mpa0_413_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_413_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_413/node-meta.json + hash: md5 + md5: f3136568c0904fc235962e86872d67c8 + size: 64 + params: + params.yaml: + mace_mpa0_413_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/413/StructureOptimization/frames.traj + hash: md5 + md5: a452d3252d322f141ed2b71fbf0bf591 + size: 141484 + - path: nodes/mace_mpa0/413/StructureOptimization/node-meta.json + hash: md5 + md5: 08ca1e09a0dc73c5210a91e1019ae7ff + size: 64 + - path: nodes/mace_mpa0/413/StructureOptimization/plots.csv + hash: md5 + md5: af611bdcb1ef32bfc79337942dbd943b + size: 1960 + mace_mpa0_414_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_414_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_414/node-meta.json + hash: md5 + md5: e596639b80aec5d6b127c99b6cebfb46 + size: 64 + params: + params.yaml: + mace_mpa0_414_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/414/StructureOptimization/frames.traj + hash: md5 + md5: 81b031f0fcc6fb1ba5484ebbc6afa17a + size: 143477 + - path: nodes/mace_mpa0/414/StructureOptimization/node-meta.json + hash: md5 + md5: 1a012d1fc8116482ae8b862db5e4cbb1 + size: 64 + - path: nodes/mace_mpa0/414/StructureOptimization/plots.csv + hash: md5 + md5: 91ff47cd84b03651d1cec8c814fe7d2b + size: 2049 + mace_mpa0_415_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_415_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_415/node-meta.json + hash: md5 + md5: 0d5bf13bc27f8fce516d61bb6db22c7d + size: 64 + params: + params.yaml: + mace_mpa0_415_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/415/StructureOptimization/frames.traj + hash: md5 + md5: bcb9beef5dd84ae82f4e69650e16d959 + size: 366060 + - path: nodes/mace_mpa0/415/StructureOptimization/node-meta.json + hash: md5 + md5: a571cb5035cc50028b1890f4980a5933 + size: 64 + - path: nodes/mace_mpa0/415/StructureOptimization/plots.csv + hash: md5 + md5: a5d1afc2554badc7f9eba76ff14663a5 + size: 5496 + mace_mpa0_416_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_416_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_417/node-meta.json + hash: md5 + md5: 7961ab53e070069248c959b19744406b + size: 64 + params: + params.yaml: + mace_mpa0_416_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/416/StructureOptimization/frames.traj + hash: md5 + md5: 472330afe129f05ef94ac0cee68e408e + size: 141597 + - path: nodes/mace_mpa0/416/StructureOptimization/node-meta.json + hash: md5 + md5: 959ba0cfd8105def772365caf28c1d11 + size: 64 + - path: nodes/mace_mpa0/416/StructureOptimization/plots.csv + hash: md5 + md5: 8da7ea8c8037a08326be525a1cf3e7c7 + size: 2045 + mace_mpa0_417_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_417_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_416/node-meta.json + hash: md5 + md5: e17c7b3334d430418530e1398a6e49dd + size: 64 + params: + params.yaml: + mace_mpa0_417_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/417/StructureOptimization/frames.traj + hash: md5 + md5: f0fb52bc5fd9516725a68e8b4e2cfbed + size: 106558 + - path: nodes/mace_mpa0/417/StructureOptimization/node-meta.json + hash: md5 + md5: 3a40f46533466fc3aa5b387b1f26ea9c + size: 64 + - path: nodes/mace_mpa0/417/StructureOptimization/plots.csv + hash: md5 + md5: 1c05bac8365c1ae9a4cd503aa27aede3 + size: 1497 + mace_mpa0_418_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_418_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_418/node-meta.json + hash: md5 + md5: 00dd179a86f48c906010371a786f2528 + size: 64 + params: + params.yaml: + mace_mpa0_418_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/418/StructureOptimization/frames.traj + hash: md5 + md5: eb9b638dad8a1fe427d0fb6c4b07297a + size: 194406 + - path: nodes/mace_mpa0/418/StructureOptimization/node-meta.json + hash: md5 + md5: 1e5f0118e6268367b4cb1d6059d6fac1 + size: 64 + - path: nodes/mace_mpa0/418/StructureOptimization/plots.csv + hash: md5 + md5: 96bffacb8aa13eb3a17b70d9b1f6782e + size: 2866 + mace_mpa0_419_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_419_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_420/node-meta.json + hash: md5 + md5: 7ed1f08e47c27f42823a47d1c6afe287 + size: 64 + params: + params.yaml: + mace_mpa0_419_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/419/StructureOptimization/frames.traj + hash: md5 + md5: 1ee25fb25d264cc97f9aeedef4b560a4 + size: 123056 + - path: nodes/mace_mpa0/419/StructureOptimization/node-meta.json + hash: md5 + md5: 070389a8efba19902d688cf02df5e6d0 + size: 64 + - path: nodes/mace_mpa0/419/StructureOptimization/plots.csv + hash: md5 + md5: e83e79e5105c4e1a575f868d61e5af62 + size: 1785 + mace_mpa0_41_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_41_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_35/node-meta.json + hash: md5 + md5: b00513cecf03327c0de0a73b84c8287d + size: 64 + params: + params.yaml: + mace_mpa0_41_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/41/StructureOptimization/frames.traj + hash: md5 + md5: 3e8ec6c8039338f75e8b4c02db3a40de + size: 252574 + - path: nodes/mace_mpa0/41/StructureOptimization/node-meta.json + hash: md5 + md5: 015f88fa4fb8639e7b369662d689ba0d + size: 64 + - path: nodes/mace_mpa0/41/StructureOptimization/plots.csv + hash: md5 + md5: d4dda11f84c21380f1b34f736ea89e92 + size: 3682 + mace_mpa0_420_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_420_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_419/node-meta.json + hash: md5 + md5: 9fc4617f5d006d785fc3c2f37af41a76 + size: 64 + params: + params.yaml: + mace_mpa0_420_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/420/StructureOptimization/frames.traj + hash: md5 + md5: 0c7ee3f4bf79c7c6c057b91caebb255d + size: 124999 + - path: nodes/mace_mpa0/420/StructureOptimization/node-meta.json + hash: md5 + md5: cbf558dbddb279d69b50a9fb82727eb8 + size: 64 + - path: nodes/mace_mpa0/420/StructureOptimization/plots.csv + hash: md5 + md5: a00c118998321d66147d7c93de20ac0a + size: 1712 + mace_mpa0_421_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_421_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_421/node-meta.json + hash: md5 + md5: 0e362aca10b0fbd8a85c3b3223de45d0 + size: 64 + params: + params.yaml: + mace_mpa0_421_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/421/StructureOptimization/frames.traj + hash: md5 + md5: a1dca476181ddc6390529911e7f104a8 + size: 147587 + - path: nodes/mace_mpa0/421/StructureOptimization/node-meta.json + hash: md5 + md5: a22e945a7f758c5fb346961c75c249f8 + size: 64 + - path: nodes/mace_mpa0/421/StructureOptimization/plots.csv + hash: md5 + md5: 7cc086ef30677cae59c245b0de5d0bc6 + size: 2155 + mace_mpa0_422_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_422_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_422/node-meta.json + hash: md5 + md5: 51718860c3b36329e497c92d81a77593 + size: 64 + params: + params.yaml: + mace_mpa0_422_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/422/StructureOptimization/frames.traj + hash: md5 + md5: 2364ca5171eba0f4c1dd64386aa087db + size: 152358 + - path: nodes/mace_mpa0/422/StructureOptimization/node-meta.json + hash: md5 + md5: 736fafce37cd06718523791f89d3fb9a + size: 64 + - path: nodes/mace_mpa0/422/StructureOptimization/plots.csv + hash: md5 + md5: a9f394985251f2d78044a0aa4fb6f9cf + size: 2138 + mace_mpa0_423_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_423_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_424/node-meta.json + hash: md5 + md5: 0ec06bdaf618fa966c9e1971d3b1dc5b + size: 64 + params: + params.yaml: + mace_mpa0_423_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/423/StructureOptimization/frames.traj + hash: md5 + md5: 538d74c7da90d2bb2ecea86802c49517 + size: 433233 + - path: nodes/mace_mpa0/423/StructureOptimization/node-meta.json + hash: md5 + md5: bb302fdaf8f078e194fd919d3975ba4b + size: 64 + - path: nodes/mace_mpa0/423/StructureOptimization/plots.csv + hash: md5 + md5: 673511fc827cb3bca647ba5857f0785f + size: 6868 + mace_mpa0_424_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_424_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_423/node-meta.json + hash: md5 + md5: 39820c87bbf36ccdc4a46ac488bac93f + size: 64 + params: + params.yaml: + mace_mpa0_424_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/424/StructureOptimization/frames.traj + hash: md5 + md5: 5d71ccebe33608070b81bad4a9975e77 + size: 141513 + - path: nodes/mace_mpa0/424/StructureOptimization/node-meta.json + hash: md5 + md5: 9af938fa54f100e60aa1b707a206133b + size: 64 + - path: nodes/mace_mpa0/424/StructureOptimization/plots.csv + hash: md5 + md5: 277905b7feb1958c4dea4608715a62bd + size: 2006 + mace_mpa0_425_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_425_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_425/node-meta.json + hash: md5 + md5: ceca16b9bf4019ccaff5d25d852f913c + size: 64 + params: + params.yaml: + mace_mpa0_425_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/425/StructureOptimization/frames.traj + hash: md5 + md5: 97e20117090f81d58f0109b85e14e188 + size: 124978 + - path: nodes/mace_mpa0/425/StructureOptimization/node-meta.json + hash: md5 + md5: a0651952ce61a1702a54184170711ef1 + size: 64 + - path: nodes/mace_mpa0/425/StructureOptimization/plots.csv + hash: md5 + md5: 8a293f577a36074554b0014ce22c9f21 + size: 1707 + mace_mpa0_426_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_426_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_426/node-meta.json + hash: md5 + md5: 7b25d71843cac10a36a815cbf14b41f4 + size: 64 + params: + params.yaml: + mace_mpa0_426_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/426/StructureOptimization/frames.traj + hash: md5 + md5: d7e1676c61f2a8af0a4b4b1d87610cc9 + size: 131018 + - path: nodes/mace_mpa0/426/StructureOptimization/node-meta.json + hash: md5 + md5: d076da70eb82be1fca0ec2fe6bdc8d6c + size: 64 + - path: nodes/mace_mpa0/426/StructureOptimization/plots.csv + hash: md5 + md5: 825f42901d52916ec047aa02a387f1e1 + size: 1883 + mace_mpa0_427_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_427_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_427/node-meta.json + hash: md5 + md5: 41fc1b5babca8421368d686e27ab2dab + size: 64 + params: + params.yaml: + mace_mpa0_427_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/427/StructureOptimization/frames.traj + hash: md5 + md5: 347f32dc4771a763c2e90e88d82b5050 + size: 353075 + - path: nodes/mace_mpa0/427/StructureOptimization/node-meta.json + hash: md5 + md5: d44cdf2b04d86f574d560649dc4bc386 + size: 64 + - path: nodes/mace_mpa0/427/StructureOptimization/plots.csv + hash: md5 + md5: 036fc3c711d1080cc64d2db3fc621304 + size: 5248 + mace_mpa0_428_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_428_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_429/node-meta.json + hash: md5 + md5: a75487084ae56744d9054f04b7ceb4e7 + size: 64 + params: + params.yaml: + mace_mpa0_428_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/428/StructureOptimization/frames.traj + hash: md5 + md5: 14e136f22b38d8ec69626c1604aae0df + size: 143750 + - path: nodes/mace_mpa0/428/StructureOptimization/node-meta.json + hash: md5 + md5: d3221dbad89f6db4f1c2def2156b2b71 + size: 64 + - path: nodes/mace_mpa0/428/StructureOptimization/plots.csv + hash: md5 + md5: 9313d996af3cccc249e1abba567e7896 + size: 2029 + mace_mpa0_429_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_429_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_428/node-meta.json + hash: md5 + md5: 7dde687d84ffadbf66b1b95161c22810 + size: 64 + params: + params.yaml: + mace_mpa0_429_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/429/StructureOptimization/frames.traj + hash: md5 + md5: 59855d95738a0e53ed80121c5be494c8 + size: 139323 + - path: nodes/mace_mpa0/429/StructureOptimization/node-meta.json + hash: md5 + md5: 28a614874ee4156afa0cd3ba43bdd47c + size: 64 + - path: nodes/mace_mpa0/429/StructureOptimization/plots.csv + hash: md5 + md5: 52f47be2189ec0236965f352fa1456af + size: 1923 + mace_mpa0_42_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_42_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_49/node-meta.json + hash: md5 + md5: 6d8b669d6e76733619c495b4d68aa309 + size: 64 + params: + params.yaml: + mace_mpa0_42_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/42/StructureOptimization/frames.traj + hash: md5 + md5: a6040a11a07b5064a8ce9b5b39b5995f + size: 85409 + - path: nodes/mace_mpa0/42/StructureOptimization/node-meta.json + hash: md5 + md5: 42f09fd22082dec78e6ded77abf06b90 + size: 64 + - path: nodes/mace_mpa0/42/StructureOptimization/plots.csv + hash: md5 + md5: 94c179b759e87ab6238c1cad92a6b96c + size: 1326 + mace_mpa0_430_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_430_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_430/node-meta.json + hash: md5 + md5: 0da7dc360eb7cd772793e763a6c5fb05 + size: 64 + params: + params.yaml: + mace_mpa0_430_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/430/StructureOptimization/frames.traj + hash: md5 + md5: 316eeaaebb01dcba7ce3e89d114afe07 + size: 150096 + - path: nodes/mace_mpa0/430/StructureOptimization/node-meta.json + hash: md5 + md5: 926ef110556cadc46cc1d1bbc6a880b4 + size: 64 + - path: nodes/mace_mpa0/430/StructureOptimization/plots.csv + hash: md5 + md5: c6228c7c538f5638bdf8467709490a06 + size: 2094 + mace_mpa0_431_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_431_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_431/node-meta.json + hash: md5 + md5: 86db4059b775e774132b00d5fcf76ea2 + size: 64 + params: + params.yaml: + mace_mpa0_431_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/431/StructureOptimization/frames.traj + hash: md5 + md5: 587e18fac590be06e6ae693ee9092e77 + size: 151780 + - path: nodes/mace_mpa0/431/StructureOptimization/node-meta.json + hash: md5 + md5: a19a88da8e4b99d1a3a7e8a3846e0d66 + size: 64 + - path: nodes/mace_mpa0/431/StructureOptimization/plots.csv + hash: md5 + md5: 3b07589e8649f78db18aca820a1a71f1 + size: 2179 + mace_mpa0_432_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_432_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_432/node-meta.json + hash: md5 + md5: 195257c0644a7b61bf53cd4d06c0e4a3 + size: 64 + params: + params.yaml: + mace_mpa0_432_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/432/StructureOptimization/frames.traj + hash: md5 + md5: 1d550d3a4e7be0e8c9ae43a9323628b8 + size: 104701 + - path: nodes/mace_mpa0/432/StructureOptimization/node-meta.json + hash: md5 + md5: 40d3b70a28ebeb432b8b4b632787cede + size: 64 + - path: nodes/mace_mpa0/432/StructureOptimization/plots.csv + hash: md5 + md5: a95c2bf616672901bee7dc2b3453078d + size: 1477 + mace_mpa0_433_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_433_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_434/node-meta.json + hash: md5 + md5: 3253657888cf5324c54d62f1e1432284 + size: 64 + params: + params.yaml: + mace_mpa0_433_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/433/StructureOptimization/frames.traj + hash: md5 + md5: 89b2b13101cc0ae7a9188b49957923c8 + size: 203281 + - path: nodes/mace_mpa0/433/StructureOptimization/node-meta.json + hash: md5 + md5: 1a22426af2f647acb97d82f787bc031a + size: 64 + - path: nodes/mace_mpa0/433/StructureOptimization/plots.csv + hash: md5 + md5: 41d1961a3b9a495b6ae8667cd63aa017 + size: 2986 + mace_mpa0_434_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_434_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_433/node-meta.json + hash: md5 + md5: 4596ca3208886b35cc6b5b5da79293c0 + size: 64 + params: + params.yaml: + mace_mpa0_434_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/434/StructureOptimization/frames.traj + hash: md5 + md5: 9450ee4f6083c2c4c227e7ce235e8610 + size: 107043 + - path: nodes/mace_mpa0/434/StructureOptimization/node-meta.json + hash: md5 + md5: 7be05e99a8aed3fbc8e12608b910f284 + size: 64 + - path: nodes/mace_mpa0/434/StructureOptimization/plots.csv + hash: md5 + md5: a582f3823c13b0dd130aae63cf40bae3 + size: 1533 + mace_mpa0_435_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_435_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_435/node-meta.json + hash: md5 + md5: 5ab99e59790e935de124cb54fe0f74ca + size: 64 + params: + params.yaml: + mace_mpa0_435_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/435/StructureOptimization/frames.traj + hash: md5 + md5: 08c2e55976bbc7713ec7cb8cb8d2452e + size: 125074 + - path: nodes/mace_mpa0/435/StructureOptimization/node-meta.json + hash: md5 + md5: e93e82d301400f5f25d9cfe35572349a + size: 64 + - path: nodes/mace_mpa0/435/StructureOptimization/plots.csv + hash: md5 + md5: ab19faa537ce97af345d73079b0937b9 + size: 1745 + mace_mpa0_436_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_436_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_436/node-meta.json + hash: md5 + md5: 931489a2b1f149e5a42766a4069e63fd + size: 64 + params: + params.yaml: + mace_mpa0_436_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/436/StructureOptimization/frames.traj + hash: md5 + md5: 90bb83718eb1a8b5ae033f37f0106907 + size: 432123 + - path: nodes/mace_mpa0/436/StructureOptimization/node-meta.json + hash: md5 + md5: 8aa91595bc3b973f3ab6074aef86e674 + size: 64 + - path: nodes/mace_mpa0/436/StructureOptimization/plots.csv + hash: md5 + md5: bcd959114d1c19e4d70298ab17621644 + size: 6848 + mace_mpa0_437_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_437_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_437/node-meta.json + hash: md5 + md5: 95ecca091353bd510eed314f61bc1769 + size: 64 + params: + params.yaml: + mace_mpa0_437_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/437/StructureOptimization/frames.traj + hash: md5 + md5: 8f4b9091dfa2dc89ef1d3bb22eb474b6 + size: 108510 + - path: nodes/mace_mpa0/437/StructureOptimization/node-meta.json + hash: md5 + md5: c4acf577be1cca71727f83b52975cc6b + size: 64 + - path: nodes/mace_mpa0/437/StructureOptimization/plots.csv + hash: md5 + md5: 857308794366d3c297129868ba5bbfa9 + size: 1488 + mace_mpa0_438_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_438_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_440/node-meta.json + hash: md5 + md5: 4169c8e9b842f5412db0f4cba630dd05 + size: 64 + params: + params.yaml: + mace_mpa0_438_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/438/StructureOptimization/frames.traj + hash: md5 + md5: 782b3d116514694d8a14827f53ffdd07 + size: 152250 + - path: nodes/mace_mpa0/438/StructureOptimization/node-meta.json + hash: md5 + md5: d650f06b21630a6547c0382ac12d7259 + size: 64 + - path: nodes/mace_mpa0/438/StructureOptimization/plots.csv + hash: md5 + md5: d71cb8e12c162cb062f30278a6d29250 + size: 2119 + mace_mpa0_439_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_439_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_438/node-meta.json + hash: md5 + md5: 382e347c6afd47c5ede50d369955cab8 + size: 64 + params: + params.yaml: + mace_mpa0_439_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/439/StructureOptimization/frames.traj + hash: md5 + md5: 23471cfd737d22ecc93bdd7cc2002773 + size: 440187 + - path: nodes/mace_mpa0/439/StructureOptimization/node-meta.json + hash: md5 + md5: d15123579280e1fd974a7b27d71c48c1 + size: 64 + - path: nodes/mace_mpa0/439/StructureOptimization/plots.csv + hash: md5 + md5: 4fe82286e669c72fe078321100ed67d7 + size: 6840 + mace_mpa0_43_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_43_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_66/node-meta.json + hash: md5 + md5: 15cb7e6c5ee97384f264916893a2a235 + size: 64 + params: + params.yaml: + mace_mpa0_43_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/43/StructureOptimization/frames.traj + hash: md5 + md5: 3dc308ccea8e25e9b2fb9b3661074d0c + size: 319277 + - path: nodes/mace_mpa0/43/StructureOptimization/node-meta.json + hash: md5 + md5: 70dac01eaf6b0924137b8dcf003db84e + size: 64 + - path: nodes/mace_mpa0/43/StructureOptimization/plots.csv + hash: md5 + md5: e92685906702767558177d3144c37d82 + size: 4877 + mace_mpa0_440_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_440_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_439/node-meta.json + hash: md5 + md5: bc5f8e58dff06fcc24c40edd0b1ba5f5 + size: 64 + params: + params.yaml: + mace_mpa0_440_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/440/StructureOptimization/frames.traj + hash: md5 + md5: 184547a63dea854e51d18bc1a15ccd79 + size: 151755 + - path: nodes/mace_mpa0/440/StructureOptimization/node-meta.json + hash: md5 + md5: 73f231e4607f11c4acc3abd52eaba259 + size: 64 + - path: nodes/mace_mpa0/440/StructureOptimization/plots.csv + hash: md5 + md5: 44f3e2ad80a7d7b49f5f8d48dcc44d85 + size: 2194 + mace_mpa0_441_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_441_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_441/node-meta.json + hash: md5 + md5: 200d6e487b092f2cf47bc0c14dd7d2c4 + size: 64 + params: + params.yaml: + mace_mpa0_441_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/441/StructureOptimization/frames.traj + hash: md5 + md5: 1df15ddd90124029e026f929af8e1c31 + size: 141541 + - path: nodes/mace_mpa0/441/StructureOptimization/node-meta.json + hash: md5 + md5: 9f83a4d13a323cc5ebfcd8a13ec0fd5c + size: 64 + - path: nodes/mace_mpa0/441/StructureOptimization/plots.csv + hash: md5 + md5: 118f70a40554eb9ddf6b1cf51b22b566 + size: 2020 + mace_mpa0_442_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_442_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_442/node-meta.json + hash: md5 + md5: 81aff6385fa6daeaf54663e342efccdd + size: 64 + params: + params.yaml: + mace_mpa0_442_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/442/StructureOptimization/frames.traj + hash: md5 + md5: 73683bd2b3cff05ae8fd02618efff3e5 + size: 206729 + - path: nodes/mace_mpa0/442/StructureOptimization/node-meta.json + hash: md5 + md5: 6e4b4aeb9825defaeaebeac2d711bb75 + size: 64 + - path: nodes/mace_mpa0/442/StructureOptimization/plots.csv + hash: md5 + md5: a5a0be166f68aa376bc0db0396bbcae0 + size: 3023 + mace_mpa0_443_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_443_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_443/node-meta.json + hash: md5 + md5: 4ef3e1fd0a03254f013afd24648092d6 + size: 64 + params: + params.yaml: + mace_mpa0_443_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/443/StructureOptimization/frames.traj + hash: md5 + md5: c1c6bfad3f862cf0fd7e18e83513520f + size: 345556 + - path: nodes/mace_mpa0/443/StructureOptimization/node-meta.json + hash: md5 + md5: a5586411ae3abd2ef786dd569af7ff5b + size: 64 + - path: nodes/mace_mpa0/443/StructureOptimization/plots.csv + hash: md5 + md5: 070580ab9bea5475c36d6f8756d68210 + size: 5143 + mace_mpa0_444_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_444_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_444/node-meta.json + hash: md5 + md5: 3d9726859658d300fed3dee864a67875 + size: 64 + params: + params.yaml: + mace_mpa0_444_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/444/StructureOptimization/frames.traj + hash: md5 + md5: 0562f732029893f0ced1c8498f9bb7ee + size: 143907 + - path: nodes/mace_mpa0/444/StructureOptimization/node-meta.json + hash: md5 + md5: 94bb94ce3bb7df5e415bb6cf10ab22d3 + size: 64 + - path: nodes/mace_mpa0/444/StructureOptimization/plots.csv + hash: md5 + md5: faa30c28c3b12263645c50666b3c105b + size: 2036 + mace_mpa0_445_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_445_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_445/node-meta.json + hash: md5 + md5: fab4fc578fbca85f5c0787e883b4f9ca + size: 64 + params: + params.yaml: + mace_mpa0_445_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/445/StructureOptimization/frames.traj + hash: md5 + md5: 098eade67e29c0f3fc773f3e6927636b + size: 150200 + - path: nodes/mace_mpa0/445/StructureOptimization/node-meta.json + hash: md5 + md5: 95fae0a47e5002c521f9bb887ba42387 + size: 64 + - path: nodes/mace_mpa0/445/StructureOptimization/plots.csv + hash: md5 + md5: 4665a92a9b41c6923d469fd259cea481 + size: 2084 + mace_mpa0_446_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_446_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_446/node-meta.json + hash: md5 + md5: 0280c75904e3694a98500ae01083b3c8 + size: 64 + params: + params.yaml: + mace_mpa0_446_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/446/StructureOptimization/frames.traj + hash: md5 + md5: 0b90fb39984a9be9e22138e35dd5e1b9 + size: 150518 + - path: nodes/mace_mpa0/446/StructureOptimization/node-meta.json + hash: md5 + md5: 33183ef10fc3801701eabe51d0228b41 + size: 64 + - path: nodes/mace_mpa0/446/StructureOptimization/plots.csv + hash: md5 + md5: 0e94b9a50212b16247bf06f0fc17ff21 + size: 2103 + mace_mpa0_447_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_447_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_447/node-meta.json + hash: md5 + md5: 1143a8c072a024103cd7a0152611157f + size: 64 + params: + params.yaml: + mace_mpa0_447_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/447/StructureOptimization/frames.traj + hash: md5 + md5: 222a3e9cf3a2cd00456ae375928b42c9 + size: 168902 + - path: nodes/mace_mpa0/447/StructureOptimization/node-meta.json + hash: md5 + md5: b9147f7377fba74a33b0369ea0cd346c + size: 64 + - path: nodes/mace_mpa0/447/StructureOptimization/plots.csv + hash: md5 + md5: d9d3c3e666d1704fb3e571e6d1c82f98 + size: 2470 + mace_mpa0_448_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_448_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_448/node-meta.json + hash: md5 + md5: 6946ad3f1850202be851d7507b01787b + size: 64 + params: + params.yaml: + mace_mpa0_448_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/448/StructureOptimization/frames.traj + hash: md5 + md5: c5ee3ffc033f113e6a84bd4c9079bfb6 + size: 141325 + - path: nodes/mace_mpa0/448/StructureOptimization/node-meta.json + hash: md5 + md5: 0e8ea562988139ef3ea2ebcfd5879275 + size: 64 + - path: nodes/mace_mpa0/448/StructureOptimization/plots.csv + hash: md5 + md5: d36863b652c9e9093eb7aec4b845a4b1 + size: 2043 + mace_mpa0_449_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_449_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_449/node-meta.json + hash: md5 + md5: 32460f0cc166725f2cbb579853169959 + size: 64 + params: + params.yaml: + mace_mpa0_449_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/449/StructureOptimization/frames.traj + hash: md5 + md5: 7390ff284da5b7e1decafa02e0b5f126 + size: 106955 + - path: nodes/mace_mpa0/449/StructureOptimization/node-meta.json + hash: md5 + md5: 4b635820460295d8fed396ebec368de1 + size: 64 + - path: nodes/mace_mpa0/449/StructureOptimization/plots.csv + hash: md5 + md5: a13d4cb049847fa8e866d5ab4e58f084 + size: 1503 + mace_mpa0_44_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_44_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_40/node-meta.json + hash: md5 + md5: 0c103a89ca946dfa511cc9239cd00bc6 + size: 64 + params: + params.yaml: + mace_mpa0_44_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/44/StructureOptimization/frames.traj + hash: md5 + md5: d531b69a026d0b6e516e4cad048e4c15 + size: 129882 + - path: nodes/mace_mpa0/44/StructureOptimization/node-meta.json + hash: md5 + md5: 6e2f014206a88f7e88152bee486f8da3 + size: 64 + - path: nodes/mace_mpa0/44/StructureOptimization/plots.csv + hash: md5 + md5: 03ec197c967ebb87b3f3b609f4b8d83e + size: 1822 + mace_mpa0_450_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_450_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_450/node-meta.json + hash: md5 + md5: cb0b5c5f8f65457ca2064b59944dc3d1 + size: 64 + params: + params.yaml: + mace_mpa0_450_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/450/StructureOptimization/frames.traj + hash: md5 + md5: 4a972a754dcc5d40870b0392ee96bc6d + size: 107001 + - path: nodes/mace_mpa0/450/StructureOptimization/node-meta.json + hash: md5 + md5: db07fd73aeb536911b375a4011b05696 + size: 64 + - path: nodes/mace_mpa0/450/StructureOptimization/plots.csv + hash: md5 + md5: 1e17ee5f6322ae047c7baa2fdbac2233 + size: 1525 + mace_mpa0_451_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_451_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_451/node-meta.json + hash: md5 + md5: e16aae731eb382c578738fd2c2a5fdae + size: 64 + params: + params.yaml: + mace_mpa0_451_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/451/StructureOptimization/frames.traj + hash: md5 + md5: 8c5cd50d80f5f52fb5176f48748d7ff0 + size: 124977 + - path: nodes/mace_mpa0/451/StructureOptimization/node-meta.json + hash: md5 + md5: 4f86953eb21accba0baf43624d2b3978 + size: 64 + - path: nodes/mace_mpa0/451/StructureOptimization/plots.csv + hash: md5 + md5: 8239ac6ae3ebfdcfbc948067095f5e0b + size: 1757 + mace_mpa0_452_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_452_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_452/node-meta.json + hash: md5 + md5: e1be7c21b18c38e00440d20048a7431e + size: 64 + params: + params.yaml: + mace_mpa0_452_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/452/StructureOptimization/frames.traj + hash: md5 + md5: 348e34f2faa2eecebb4a0e222f8cbe15 + size: 432998 + - path: nodes/mace_mpa0/452/StructureOptimization/node-meta.json + hash: md5 + md5: 9d3bf34549ed7641dd0d3bab3e65ca06 + size: 64 + - path: nodes/mace_mpa0/452/StructureOptimization/plots.csv + hash: md5 + md5: 30ede930845ef5c7a2abb8e91a4a71e2 + size: 6781 + mace_mpa0_453_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_453_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_453/node-meta.json + hash: md5 + md5: 8f3afe92d706bc93672f235bc616d7ca + size: 64 + params: + params.yaml: + mace_mpa0_453_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/453/StructureOptimization/frames.traj + hash: md5 + md5: ee8c1c3d1577ac0c24af04840442e58d + size: 112675 + - path: nodes/mace_mpa0/453/StructureOptimization/node-meta.json + hash: md5 + md5: 129a459fa07263abd0cbee5b262f7d60 + size: 64 + - path: nodes/mace_mpa0/453/StructureOptimization/plots.csv + hash: md5 + md5: ef4419a2644c1683f43a573f15e12d85 + size: 1555 + mace_mpa0_454_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_454_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_454/node-meta.json + hash: md5 + md5: 36943209272497eef570c32ef4c29ede + size: 64 + params: + params.yaml: + mace_mpa0_454_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/454/StructureOptimization/frames.traj + hash: md5 + md5: bf78cdd3f5324a3f62fab0b4871f8633 + size: 150175 + - path: nodes/mace_mpa0/454/StructureOptimization/node-meta.json + hash: md5 + md5: 264cd78712d29ab20ba45e309206d8b4 + size: 64 + - path: nodes/mace_mpa0/454/StructureOptimization/plots.csv + hash: md5 + md5: 34d315f7c34e3dbeda3499f8f1ef0383 + size: 2107 + mace_mpa0_455_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_455_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_455/node-meta.json + hash: md5 + md5: 2118531bd4c1650bfc04daca26061815 + size: 64 + params: + params.yaml: + mace_mpa0_455_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/455/StructureOptimization/frames.traj + hash: md5 + md5: 839bb26155e5b62ef36f17d7cd267124 + size: 127049 + - path: nodes/mace_mpa0/455/StructureOptimization/node-meta.json + hash: md5 + md5: e0358df4afccbb8961ffb6f3ad2e9283 + size: 64 + - path: nodes/mace_mpa0/455/StructureOptimization/plots.csv + hash: md5 + md5: 6845578a8e0a35529fc6b53d682dac64 + size: 1771 + mace_mpa0_456_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_456_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_456/node-meta.json + hash: md5 + md5: afe237fc2ff558e340413ae4e3206c82 + size: 64 + params: + params.yaml: + mace_mpa0_456_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/456/StructureOptimization/frames.traj + hash: md5 + md5: 656a54eec21d9d553075e0241fd192eb + size: 432190 + - path: nodes/mace_mpa0/456/StructureOptimization/node-meta.json + hash: md5 + md5: 1c1e44e37a18446498e5bd6a43cd1b63 + size: 64 + - path: nodes/mace_mpa0/456/StructureOptimization/plots.csv + hash: md5 + md5: c93a5aa575324a555d177b41b224c146 + size: 6818 + mace_mpa0_457_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_457_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_457/node-meta.json + hash: md5 + md5: ae3f36b26dbca23670698c094cdb0f62 + size: 64 + params: + params.yaml: + mace_mpa0_457_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/457/StructureOptimization/frames.traj + hash: md5 + md5: 054eee452171766900bcb40fdd489e6b + size: 141480 + - path: nodes/mace_mpa0/457/StructureOptimization/node-meta.json + hash: md5 + md5: 447cf71008eb54e3ec3407cb008824f3 + size: 64 + - path: nodes/mace_mpa0/457/StructureOptimization/plots.csv + hash: md5 + md5: 5b10d071647b47ca905c3c0c66673099 + size: 2014 + mace_mpa0_458_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_458_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_458/node-meta.json + hash: md5 + md5: 5323c25fbcd020e77449de5f3473b88b + size: 64 + params: + params.yaml: + mace_mpa0_458_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/458/StructureOptimization/frames.traj + hash: md5 + md5: 2ecfed61ddcd04c16be715c40d4f8cb3 + size: 124683 + - path: nodes/mace_mpa0/458/StructureOptimization/node-meta.json + hash: md5 + md5: 58d42462fa21568408cf9eb698cc8439 + size: 64 + - path: nodes/mace_mpa0/458/StructureOptimization/plots.csv + hash: md5 + md5: 1b53ec5a29b13b726189211421101e45 + size: 1715 + mace_mpa0_459_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_459_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_459/node-meta.json + hash: md5 + md5: 6c0689b6eb4b0c7b740c2996aa45bc76 + size: 64 + params: + params.yaml: + mace_mpa0_459_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/459/StructureOptimization/frames.traj + hash: md5 + md5: 91f9b8939a732e921dcbc78651b1a525 + size: 219442 + - path: nodes/mace_mpa0/459/StructureOptimization/node-meta.json + hash: md5 + md5: 6e02637c6c30c190537fd8140b9e08ff + size: 64 + - path: nodes/mace_mpa0/459/StructureOptimization/plots.csv + hash: md5 + md5: dc49c8bda690c92849f92b6f813ded42 + size: 3308 + mace_mpa0_45_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_45_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_33/node-meta.json + hash: md5 + md5: 64d98616c1f94e954be8073c71f7162d + size: 64 + params: + params.yaml: + mace_mpa0_45_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/45/StructureOptimization/frames.traj + hash: md5 + md5: fba21ec612ce20f70a77e1263b2cd33d + size: 88579 + - path: nodes/mace_mpa0/45/StructureOptimization/node-meta.json + hash: md5 + md5: e611d5021820806361cf25f6a0fbde25 + size: 64 + - path: nodes/mace_mpa0/45/StructureOptimization/plots.csv + hash: md5 + md5: 0a9d1c836c8be5b9acd575f7d8172976 + size: 1436 + mace_mpa0_460_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_460_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_460/node-meta.json + hash: md5 + md5: 26110a9c7821ef37b61005fc6d71b007 + size: 64 + params: + params.yaml: + mace_mpa0_460_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/460/StructureOptimization/frames.traj + hash: md5 + md5: e8ea1e1ebe52609364bce824184e9ab1 + size: 141955 + - path: nodes/mace_mpa0/460/StructureOptimization/node-meta.json + hash: md5 + md5: d8ed1fe9dbb101952339cdcd17b90693 + size: 64 + - path: nodes/mace_mpa0/460/StructureOptimization/plots.csv + hash: md5 + md5: 48629999614ca23c54fbda22e044b3a8 + size: 1999 + mace_mpa0_461_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_461_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_461/node-meta.json + hash: md5 + md5: 0c8f40faae747c561670fd685052d969 + size: 64 + params: + params.yaml: + mace_mpa0_461_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/461/StructureOptimization/frames.traj + hash: md5 + md5: be815de949d00c08baa17a5c4c0c6d1c + size: 150098 + - path: nodes/mace_mpa0/461/StructureOptimization/node-meta.json + hash: md5 + md5: 85bff106f91eb0ab209e16e74a70866b + size: 64 + - path: nodes/mace_mpa0/461/StructureOptimization/plots.csv + hash: md5 + md5: b942e7a521736bb0e821a227a00275ce + size: 2110 + mace_mpa0_462_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_462_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_462/node-meta.json + hash: md5 + md5: be8d8c74454310386051fe3a9774ccf0 + size: 64 + params: + params.yaml: + mace_mpa0_462_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/462/StructureOptimization/frames.traj + hash: md5 + md5: 6d6a4e770d9342fc02d4e916b3602e1b + size: 150167 + - path: nodes/mace_mpa0/462/StructureOptimization/node-meta.json + hash: md5 + md5: ea25bba76240b1ddfd883afee15d80c0 + size: 64 + - path: nodes/mace_mpa0/462/StructureOptimization/plots.csv + hash: md5 + md5: bb0a49603971c3a5aa53566c79260ac4 + size: 2112 + mace_mpa0_463_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_463_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_463/node-meta.json + hash: md5 + md5: b7e0ce4d72e81608bb2bfd075eb56d3c + size: 64 + params: + params.yaml: + mace_mpa0_463_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/463/StructureOptimization/frames.traj + hash: md5 + md5: 5d3e68b270315f76cae926c8f92c5141 + size: 155896 + - path: nodes/mace_mpa0/463/StructureOptimization/node-meta.json + hash: md5 + md5: 00009163d124200ed3e8f9a866cb20da + size: 64 + - path: nodes/mace_mpa0/463/StructureOptimization/plots.csv + hash: md5 + md5: 9473a885daaf670e002e55d69e927f22 + size: 2266 + mace_mpa0_464_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_464_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_464/node-meta.json + hash: md5 + md5: 6225e39cc03d74848a53c298ff17f17f + size: 64 + params: + params.yaml: + mace_mpa0_464_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/464/StructureOptimization/frames.traj + hash: md5 + md5: fe0d5450224814b58b225880eb90eadf + size: 106668 + - path: nodes/mace_mpa0/464/StructureOptimization/node-meta.json + hash: md5 + md5: 0145a13a9da163d341de0978bfd433fc + size: 64 + - path: nodes/mace_mpa0/464/StructureOptimization/plots.csv + hash: md5 + md5: 399a0befbd81e62456c76ff267d20f0c + size: 1503 + mace_mpa0_465_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_465_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_465/node-meta.json + hash: md5 + md5: bada800ca40ef466e902da75ae1845e6 + size: 64 + params: + params.yaml: + mace_mpa0_465_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/465/StructureOptimization/frames.traj + hash: md5 + md5: 8f6d3c46560fc1bd9a7277812f76e8c3 + size: 19017 + - path: nodes/mace_mpa0/465/StructureOptimization/node-meta.json + hash: md5 + md5: 65610004992778c5f635bd2d0cefbacf + size: 64 + - path: nodes/mace_mpa0/465/StructureOptimization/plots.csv + hash: md5 + md5: aca33ccb9676bceca342cc43cf78250d + size: 789 + mace_mpa0_466_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_466_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_466/node-meta.json + hash: md5 + md5: 2b74746b3ac790019aa4c3e842f006ec + size: 64 + params: + params.yaml: + mace_mpa0_466_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/466/StructureOptimization/frames.traj + hash: md5 + md5: 09c4faff24565080bcd517db331c3253 + size: 1832 + - path: nodes/mace_mpa0/466/StructureOptimization/node-meta.json + hash: md5 + md5: 02d77dae2126412672b699ce6634e00a + size: 64 + - path: nodes/mace_mpa0/466/StructureOptimization/plots.csv + hash: md5 + md5: b1805bf5748bdfacdd122d4cf83bac34 + size: 84 + mace_mpa0_467_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_467_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_467/node-meta.json + hash: md5 + md5: 4d99b25db1d908bdb9d13a25c28a7cdb + size: 64 + params: + params.yaml: + mace_mpa0_467_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/467/StructureOptimization/frames.traj + hash: md5 + md5: 9658b14f438ab1b708ffe438364118c8 + size: 22229 + - path: nodes/mace_mpa0/467/StructureOptimization/node-meta.json + hash: md5 + md5: e6584fa85001d000e4af7a4ea79a0196 + size: 64 + - path: nodes/mace_mpa0/467/StructureOptimization/plots.csv + hash: md5 + md5: 98129e583402823d69f36a0d056b516d + size: 925 + mace_mpa0_468_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_468_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_468/node-meta.json + hash: md5 + md5: 6a445e8312eb9f94de49604be6a3b95d + size: 64 + params: + params.yaml: + mace_mpa0_468_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/468/StructureOptimization/frames.traj + hash: md5 + md5: a42f41b1dfe8c28718c5a3cc225ea14a + size: 69832 + - path: nodes/mace_mpa0/468/StructureOptimization/node-meta.json + hash: md5 + md5: ed128047fd8769b8372a100317cd69a8 + size: 64 + - path: nodes/mace_mpa0/468/StructureOptimization/plots.csv + hash: md5 + md5: b3fd8661915113fda88d9c857dd98d23 + size: 2168 + mace_mpa0_469_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_469_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_469/node-meta.json + hash: md5 + md5: 9fa80299875ac92991cf88a6134cb387 + size: 64 + params: + params.yaml: + mace_mpa0_469_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/469/StructureOptimization/frames.traj + hash: md5 + md5: 887eeea44cc7b67b3bba3d8cbad2fa9a + size: 15372 + - path: nodes/mace_mpa0/469/StructureOptimization/node-meta.json + hash: md5 + md5: 19d06790e084ab95cf76ec0df469eca2 + size: 64 + - path: nodes/mace_mpa0/469/StructureOptimization/plots.csv + hash: md5 + md5: 1eef9e95f0c17830047b21cfd7d76da9 + size: 819 + mace_mpa0_46_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_46_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_60/node-meta.json + hash: md5 + md5: 5165f3cfaf9dc348dad4b6b69d3b2775 + size: 64 + params: + params.yaml: + mace_mpa0_46_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/46/StructureOptimization/frames.traj + hash: md5 + md5: d235fa5328cbc481513f999273dc7e0a + size: 289900 + - path: nodes/mace_mpa0/46/StructureOptimization/node-meta.json + hash: md5 + md5: 04597ef7d711b8bcb80d059015bc097b + size: 64 + - path: nodes/mace_mpa0/46/StructureOptimization/plots.csv + hash: md5 + md5: cd243bb0e8c10dc1a3479dca51868189 + size: 4348 + mace_mpa0_470_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_470_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_470/node-meta.json + hash: md5 + md5: 18f86bdc450569f8bda016df9cba2eab + size: 64 + params: + params.yaml: + mace_mpa0_470_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/470/StructureOptimization/frames.traj + hash: md5 + md5: d35ae6ccd36e834ca2ea9256f76430ea + size: 14657 + - path: nodes/mace_mpa0/470/StructureOptimization/node-meta.json + hash: md5 + md5: 353a0ba54fb515cdd1ee5bfb584534a4 + size: 64 + - path: nodes/mace_mpa0/470/StructureOptimization/plots.csv + hash: md5 + md5: b68c4298da747e0dad7efc68c911c1e3 + size: 700 + mace_mpa0_471_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_471_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_472/node-meta.json + hash: md5 + md5: b99c90e576aee90b60ca9e5fa5e8c03b + size: 64 + params: + params.yaml: + mace_mpa0_471_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/471/StructureOptimization/frames.traj + hash: md5 + md5: bc81e0a5dfd13118a3165228e1a3a18b + size: 2462 + - path: nodes/mace_mpa0/471/StructureOptimization/node-meta.json + hash: md5 + md5: 39ff1084dfdc48911ce71996cc58fa6d + size: 64 + - path: nodes/mace_mpa0/471/StructureOptimization/plots.csv + hash: md5 + md5: e8aae296ca68603fdd183646c292ac95 + size: 115 + mace_mpa0_472_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_472_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_471/node-meta.json + hash: md5 + md5: 16b1a17e9402e4cbab1b4a440a2678c0 + size: 64 + params: + params.yaml: + mace_mpa0_472_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/472/StructureOptimization/frames.traj + hash: md5 + md5: 7fc659099d67317751cdadaf95fdd90f + size: 8060 + - path: nodes/mace_mpa0/472/StructureOptimization/node-meta.json + hash: md5 + md5: f3f42b87a08f8158a2c04a08a4b747f7 + size: 64 + - path: nodes/mace_mpa0/472/StructureOptimization/plots.csv + hash: md5 + md5: f02cbe49f84bb4d05c1702c71535f8cf + size: 319 + mace_mpa0_473_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_473_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_474/node-meta.json + hash: md5 + md5: 3b24d2da9a87ffc189bcbf4ff9206c16 + size: 64 + params: + params.yaml: + mace_mpa0_473_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/473/StructureOptimization/frames.traj + hash: md5 + md5: 6f7a5134b0ca398290f86c08a758c75e + size: 1005 + - path: nodes/mace_mpa0/473/StructureOptimization/node-meta.json + hash: md5 + md5: cddcf23728b8c57d938826f42a75d047 + size: 64 + - path: nodes/mace_mpa0/473/StructureOptimization/plots.csv + hash: md5 + md5: e714e1fdb745efe0697428973774226b + size: 52 + mace_mpa0_474_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_474_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_473/node-meta.json + hash: md5 + md5: 21a294289387be503c20055e7d9668fd + size: 64 + params: + params.yaml: + mace_mpa0_474_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/474/StructureOptimization/frames.traj + hash: md5 + md5: 93a5a74668cc509e5ce748e4dd47ce9d + size: 170051 + - path: nodes/mace_mpa0/474/StructureOptimization/node-meta.json + hash: md5 + md5: 21a7ce6c6052a74b97f4920fe512331b + size: 64 + - path: nodes/mace_mpa0/474/StructureOptimization/plots.csv + hash: md5 + md5: c56439a511df579c1f92c190381f5225 + size: 1815 + mace_mpa0_475_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_475_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_475/node-meta.json + hash: md5 + md5: 762403b6d2bbb7b0e3dfec23bf0d2b12 + size: 64 + params: + params.yaml: + mace_mpa0_475_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/475/StructureOptimization/frames.traj + hash: md5 + md5: e6bf3ca19508e33e7036ab201b78b5ea + size: 142182 + - path: nodes/mace_mpa0/475/StructureOptimization/node-meta.json + hash: md5 + md5: 26fbd265892035a32fcd663579ad7576 + size: 64 + - path: nodes/mace_mpa0/475/StructureOptimization/plots.csv + hash: md5 + md5: 2b74f701e0a4d5e71d764149fc05abe2 + size: 1480 + mace_mpa0_476_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_476_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_476/node-meta.json + hash: md5 + md5: 2295ba7f072ef8d14b0a0547602584d8 + size: 64 + params: + params.yaml: + mace_mpa0_476_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/476/StructureOptimization/frames.traj + hash: md5 + md5: 2c8ce505b40826d0d1b35ef1f2d72b59 + size: 81009 + - path: nodes/mace_mpa0/476/StructureOptimization/node-meta.json + hash: md5 + md5: 110410d124574b3dd6b7e781d429db7f + size: 64 + - path: nodes/mace_mpa0/476/StructureOptimization/plots.csv + hash: md5 + md5: 4be370bea9002a0530617e6bc3c983f3 + size: 1340 + mace_mpa0_477_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_477_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_477/node-meta.json + hash: md5 + md5: d2c2ef4db523c50172cf7e3b2f58f65a + size: 64 + params: + params.yaml: + mace_mpa0_477_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/477/StructureOptimization/frames.traj + hash: md5 + md5: bb2edff50f7d7835981fec9be7fd4d70 + size: 62908 + - path: nodes/mace_mpa0/477/StructureOptimization/node-meta.json + hash: md5 + md5: 73ba5bb62f309759d69ec585176c60fe + size: 64 + - path: nodes/mace_mpa0/477/StructureOptimization/plots.csv + hash: md5 + md5: 77ebe50856f1ff5e5e5f48fd2fb7dd92 + size: 871 + mace_mpa0_478_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_478_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_478/node-meta.json + hash: md5 + md5: c2fc1a29b552b6e9331cf713bffe86e1 + size: 64 + params: + params.yaml: + mace_mpa0_478_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/478/StructureOptimization/frames.traj + hash: md5 + md5: 82cd77053c79e6ca9354bff9541fc3b8 + size: 117576 + - path: nodes/mace_mpa0/478/StructureOptimization/node-meta.json + hash: md5 + md5: 9e082ad2db038e27754d9da03a0b509e + size: 64 + - path: nodes/mace_mpa0/478/StructureOptimization/plots.csv + hash: md5 + md5: 51e05232bc9b7a91a29f8690dedbfda8 + size: 1451 + mace_mpa0_479_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_479_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_479/node-meta.json + hash: md5 + md5: 37d5d13393a371456f3809d25963a2a5 + size: 64 + params: + params.yaml: + mace_mpa0_479_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/479/StructureOptimization/frames.traj + hash: md5 + md5: e8b708fe600910a3fc2e96b98e63071d + size: 102800 + - path: nodes/mace_mpa0/479/StructureOptimization/node-meta.json + hash: md5 + md5: df82c6260c5453b8d8d299ab57fc922d + size: 64 + - path: nodes/mace_mpa0/479/StructureOptimization/plots.csv + hash: md5 + md5: 98fd5dd401db1f0772343b303625ec4f + size: 1503 + mace_mpa0_47_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_47_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_87/node-meta.json + hash: md5 + md5: d8eb61ed8b13115b3764f85f26ad0311 + size: 64 + params: + params.yaml: + mace_mpa0_47_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/47/StructureOptimization/frames.traj + hash: md5 + md5: de9adb9d86354d5248eed962e6ac0259 + size: 436043 + - path: nodes/mace_mpa0/47/StructureOptimization/node-meta.json + hash: md5 + md5: f75c05462142f0a10e468e909574f48a + size: 64 + - path: nodes/mace_mpa0/47/StructureOptimization/plots.csv + hash: md5 + md5: 462c9033cddc0893ff8a9bd34fddbafc + size: 6927 + mace_mpa0_480_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_480_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_480/node-meta.json + hash: md5 + md5: 5f63456b2cfd79c51f06e87b950ae9ff + size: 64 + params: + params.yaml: + mace_mpa0_480_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/480/StructureOptimization/frames.traj + hash: md5 + md5: 3e98bcd8b167b2fa866194d43ecc190e + size: 117576 + - path: nodes/mace_mpa0/480/StructureOptimization/node-meta.json + hash: md5 + md5: bff32fec4c464f9bcdf8b716a335d8c3 + size: 64 + - path: nodes/mace_mpa0/480/StructureOptimization/plots.csv + hash: md5 + md5: 449287e72fe68104752e92da88c410f8 + size: 1448 + mace_mpa0_481_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_481_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_481/node-meta.json + hash: md5 + md5: e79710317e6275769ce007c4ff85b99f + size: 64 + params: + params.yaml: + mace_mpa0_481_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/481/StructureOptimization/frames.traj + hash: md5 + md5: 6025c3c46c0be64af0e85c1863e072b9 + size: 86791 + - path: nodes/mace_mpa0/481/StructureOptimization/node-meta.json + hash: md5 + md5: 3682e6a89e2e23943c3fabf0df5d559f + size: 64 + - path: nodes/mace_mpa0/481/StructureOptimization/plots.csv + hash: md5 + md5: 25434fc1391821e3a509fcc49ce85567 + size: 1233 + mace_mpa0_482_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_482_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_482/node-meta.json + hash: md5 + md5: e6b4e252ae5f4e466235ba8f059d190d + size: 64 + params: + params.yaml: + mace_mpa0_482_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/482/StructureOptimization/frames.traj + hash: md5 + md5: 0de40fa9239b3e4be76f51890f067b18 + size: 91236 + - path: nodes/mace_mpa0/482/StructureOptimization/node-meta.json + hash: md5 + md5: 18c82c0cab607b0f0c7eae2d929b2647 + size: 64 + - path: nodes/mace_mpa0/482/StructureOptimization/plots.csv + hash: md5 + md5: c22e29a71625365b50de79bf0c26eb03 + size: 1279 + mace_mpa0_483_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_483_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_483/node-meta.json + hash: md5 + md5: b3d15e93182dc8e3acd4091d7a409ba8 + size: 64 + params: + params.yaml: + mace_mpa0_483_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/483/StructureOptimization/frames.traj + hash: md5 + md5: 67ad8e78de23fd443aae89d4641ff81d + size: 138138 + - path: nodes/mace_mpa0/483/StructureOptimization/node-meta.json + hash: md5 + md5: 0c65c7776325163ee8ee63f11d2021fa + size: 64 + - path: nodes/mace_mpa0/483/StructureOptimization/plots.csv + hash: md5 + md5: d447cb9b8b1bcf4ff5a486c47baea0f6 + size: 1767 + mace_mpa0_484_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_484_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_484/node-meta.json + hash: md5 + md5: 9648397d87e3ddc75c18dc7dec52b24c + size: 64 + params: + params.yaml: + mace_mpa0_484_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/484/StructureOptimization/frames.traj + hash: md5 + md5: 811a297867273b90889ae5d30ac0e1fc + size: 100492 + - path: nodes/mace_mpa0/484/StructureOptimization/node-meta.json + hash: md5 + md5: e902a673e747f157fabbdca7b8304206 + size: 64 + - path: nodes/mace_mpa0/484/StructureOptimization/plots.csv + hash: md5 + md5: 7443ec4fafd2bad75f8f2e3de2016ed9 + size: 1472 + mace_mpa0_485_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_485_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_485/node-meta.json + hash: md5 + md5: 7d32006fa246014d630884eefd632bad + size: 64 + params: + params.yaml: + mace_mpa0_485_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/485/StructureOptimization/frames.traj + hash: md5 + md5: 19ba2aac0b9dbda5aea4faa524524337 + size: 164738 + - path: nodes/mace_mpa0/485/StructureOptimization/node-meta.json + hash: md5 + md5: a46c4bf44d70c0dd63c101cf5e7951f2 + size: 64 + - path: nodes/mace_mpa0/485/StructureOptimization/plots.csv + hash: md5 + md5: ef0453ed409fe168162710c9c4871e98 + size: 1843 + mace_mpa0_486_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_486_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_486/node-meta.json + hash: md5 + md5: 4845fb0507d06ac8457037251bf53093 + size: 64 + params: + params.yaml: + mace_mpa0_486_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/486/StructureOptimization/frames.traj + hash: md5 + md5: be2f6e6b209c13a84efe2bb3f65b616b + size: 99854 + - path: nodes/mace_mpa0/486/StructureOptimization/node-meta.json + hash: md5 + md5: b84bc506eb2a012bb03f4d50be534ae2 + size: 64 + - path: nodes/mace_mpa0/486/StructureOptimization/plots.csv + hash: md5 + md5: 4243f7a10321310f14f48d34ca4e0dc9 + size: 1240 + mace_mpa0_487_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_487_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_487/node-meta.json + hash: md5 + md5: 8d270574a255a6db100e4b68336da3ca + size: 64 + params: + params.yaml: + mace_mpa0_487_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/487/StructureOptimization/frames.traj + hash: md5 + md5: b5077ffe3321af6e38f5181b07f8a6fd + size: 161424 + - path: nodes/mace_mpa0/487/StructureOptimization/node-meta.json + hash: md5 + md5: 2de9631ab9da6e2f079412d9237844c6 + size: 64 + - path: nodes/mace_mpa0/487/StructureOptimization/plots.csv + hash: md5 + md5: 2d24ae277c35e311512df082133a4aa6 + size: 1472 + mace_mpa0_488_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_488_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_488/node-meta.json + hash: md5 + md5: b17315f3e9ceade811e23df60c4d5dee + size: 64 + params: + params.yaml: + mace_mpa0_488_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/488/StructureOptimization/frames.traj + hash: md5 + md5: cc2c94c7e1d440464f6e704ff2c6abc4 + size: 208799 + - path: nodes/mace_mpa0/488/StructureOptimization/node-meta.json + hash: md5 + md5: c0916f23bddb89cef0da8ed33890c59d + size: 64 + - path: nodes/mace_mpa0/488/StructureOptimization/plots.csv + hash: md5 + md5: 7a61610f393408ce1e50525e187266e1 + size: 1549 + mace_mpa0_489_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_489_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_489/node-meta.json + hash: md5 + md5: 7f1e62b25b1c4abfec4c42309140c77c + size: 64 + params: + params.yaml: + mace_mpa0_489_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/489/StructureOptimization/frames.traj + hash: md5 + md5: 22e41dac0e65bd98b697cfde8b7f8d2e + size: 144350 + - path: nodes/mace_mpa0/489/StructureOptimization/node-meta.json + hash: md5 + md5: b1fdddf935bd42fdfaf1e21e8f8d26b6 + size: 64 + - path: nodes/mace_mpa0/489/StructureOptimization/plots.csv + hash: md5 + md5: 8d84063c4b11847fe7f5dad81f12190a + size: 1517 + mace_mpa0_48_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_48_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_41/node-meta.json + hash: md5 + md5: e5b9a2def0a34ed8e5eb7804d5754422 + size: 64 + params: + params.yaml: + mace_mpa0_48_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/48/StructureOptimization/frames.traj + hash: md5 + md5: 7dad44c42a581f07b54ff2b54cd724dc + size: 63280 + - path: nodes/mace_mpa0/48/StructureOptimization/node-meta.json + hash: md5 + md5: 461b0f695de52596097a7efc0df8698d + size: 64 + - path: nodes/mace_mpa0/48/StructureOptimization/plots.csv + hash: md5 + md5: a2079fd122e5c25871dace761a6b940c + size: 1058 + mace_mpa0_490_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_490_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_490/node-meta.json + hash: md5 + md5: 6befa85b649bc60fc9cc46580d45e8fd + size: 64 + params: + params.yaml: + mace_mpa0_490_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/490/StructureOptimization/frames.traj + hash: md5 + md5: b54259096381919d2e4b66631f6b6a86 + size: 229273 + - path: nodes/mace_mpa0/490/StructureOptimization/node-meta.json + hash: md5 + md5: 75a2871aaea3852501143b8c0e9bde96 + size: 64 + - path: nodes/mace_mpa0/490/StructureOptimization/plots.csv + hash: md5 + md5: 04efe745194ab93ae888baac2285aa9e + size: 1825 + mace_mpa0_491_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_491_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_491/node-meta.json + hash: md5 + md5: aa0fb7d76d85da8410e97ad9cb9d2083 + size: 64 + params: + params.yaml: + mace_mpa0_491_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/491/StructureOptimization/frames.traj + hash: md5 + md5: c008d427f0f07c85c2851d980a14fde0 + size: 217782 + - path: nodes/mace_mpa0/491/StructureOptimization/node-meta.json + hash: md5 + md5: 1541fa6e5489a712a05a3e3998b5cf45 + size: 64 + - path: nodes/mace_mpa0/491/StructureOptimization/plots.csv + hash: md5 + md5: 6d2d04494f2225df1359da2affd2ee94 + size: 1726 + mace_mpa0_492_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_492_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_493/node-meta.json + hash: md5 + md5: d86c6e82bb920784c6f734b4a66c562f + size: 64 + params: + params.yaml: + mace_mpa0_492_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/492/StructureOptimization/frames.traj + hash: md5 + md5: 461ada27b6e6b3906d3b3e4a35140a48 + size: 997 + - path: nodes/mace_mpa0/492/StructureOptimization/node-meta.json + hash: md5 + md5: 66ccf8fb4868a4171217c2f676f5a461 + size: 64 + - path: nodes/mace_mpa0/492/StructureOptimization/plots.csv + hash: md5 + md5: 3ef152df4938184d92ad4d0ee02c2a82 + size: 52 + mace_mpa0_493_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_493_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_492/node-meta.json + hash: md5 + md5: 5f19fbb23b4e6977dfe7242ec2c88391 + size: 64 + params: + params.yaml: + mace_mpa0_493_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/493/StructureOptimization/frames.traj + hash: md5 + md5: 56cd3524d5dd51d453731b4459c259f5 + size: 86552 + - path: nodes/mace_mpa0/493/StructureOptimization/node-meta.json + hash: md5 + md5: cfd019f8e64b90181166bec9728a611e + size: 64 + - path: nodes/mace_mpa0/493/StructureOptimization/plots.csv + hash: md5 + md5: b4e0babb66b4ce5748f7b95f69e3de67 + size: 1212 + mace_mpa0_494_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_494_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_494/node-meta.json + hash: md5 + md5: eb03d98aa0ef297b559979fc241b7a82 + size: 64 + params: + params.yaml: + mace_mpa0_494_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/494/StructureOptimization/frames.traj + hash: md5 + md5: 8622b5bbab7d420b607ab35a96c9f944 + size: 134266 + - path: nodes/mace_mpa0/494/StructureOptimization/node-meta.json + hash: md5 + md5: 085ae7c4fea40e6e3c29337abe73f389 + size: 64 + - path: nodes/mace_mpa0/494/StructureOptimization/plots.csv + hash: md5 + md5: 2c0e27bc5102c43c863d41ac09fd7364 + size: 1575 + mace_mpa0_495_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_495_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_495/node-meta.json + hash: md5 + md5: 7fb2250261d0c40900662341cc0df3c8 + size: 64 + params: + params.yaml: + mace_mpa0_495_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/495/StructureOptimization/frames.traj + hash: md5 + md5: 490b30ad722c65b1a4541a59cae0fe50 + size: 100540 + - path: nodes/mace_mpa0/495/StructureOptimization/node-meta.json + hash: md5 + md5: bb2c4bb0515df047bac79fda623c4525 + size: 64 + - path: nodes/mace_mpa0/495/StructureOptimization/plots.csv + hash: md5 + md5: 864681c0a350851db684cf888cd5b612 + size: 1347 + mace_mpa0_496_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_496_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_496/node-meta.json + hash: md5 + md5: c9633fdb2dae2bcbf7963989c852f4c2 + size: 64 + params: + params.yaml: + mace_mpa0_496_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/496/StructureOptimization/frames.traj + hash: md5 + md5: d81f38050c3b38641d9d8147703106a2 + size: 142669 + - path: nodes/mace_mpa0/496/StructureOptimization/node-meta.json + hash: md5 + md5: bdfd287c781149b926ee46b1e5a8b941 + size: 64 + - path: nodes/mace_mpa0/496/StructureOptimization/plots.csv + hash: md5 + md5: d6b5f951d5b768f28db6427969af29c5 + size: 1719 + mace_mpa0_497_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_497_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_497/node-meta.json + hash: md5 + md5: a3adb0fe5a04f4b1b9b78a486af2314d + size: 64 + params: + params.yaml: + mace_mpa0_497_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/497/StructureOptimization/frames.traj + hash: md5 + md5: 9e44496e991f4da1e3a03b571b05bfe9 + size: 308465 + - path: nodes/mace_mpa0/497/StructureOptimization/node-meta.json + hash: md5 + md5: ba06e1544d40d574bab1e2cec3a976dc + size: 64 + - path: nodes/mace_mpa0/497/StructureOptimization/plots.csv + hash: md5 + md5: f4403460443d09939469ca2056cd998a + size: 4002 + mace_mpa0_498_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_498_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_498/node-meta.json + hash: md5 + md5: aed77bc5174753406ac2d20bb365b473 + size: 64 + params: + params.yaml: + mace_mpa0_498_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/498/StructureOptimization/frames.traj + hash: md5 + md5: d5a46a748ee89d166e105d666f23eb5f + size: 85926 + - path: nodes/mace_mpa0/498/StructureOptimization/node-meta.json + hash: md5 + md5: 1d7d37661f34328bfdb1a6b020ca7fc8 + size: 64 + - path: nodes/mace_mpa0/498/StructureOptimization/plots.csv + hash: md5 + md5: 7b7701d027b2b7fe1f531e7fcb9e4c6f + size: 1174 + mace_mpa0_49_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_49_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_39/node-meta.json + hash: md5 + md5: 0eae4f032f1ad5e94842b849b1617905 + size: 64 + params: + params.yaml: + mace_mpa0_49_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/49/StructureOptimization/frames.traj + hash: md5 + md5: 4ea369274784d1a3fabed9556854a5ca + size: 88398 + - path: nodes/mace_mpa0/49/StructureOptimization/node-meta.json + hash: md5 + md5: ac388c869291bd4591190d13c57ea908 + size: 64 + - path: nodes/mace_mpa0/49/StructureOptimization/plots.csv + hash: md5 + md5: f607fea4bda2bcadb3e7bc29857fa18e + size: 1432 + mace_mpa0_4_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_4_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_3/node-meta.json + hash: md5 + md5: 07cb296695f9accc6ba81035b929890e + size: 64 + params: + params.yaml: + mace_mpa0_4_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/4/StructureOptimization/frames.traj + hash: md5 + md5: 5d7c636581c588146337508133813fbf + size: 167734 + - path: nodes/mace_mpa0/4/StructureOptimization/node-meta.json + hash: md5 + md5: 0394bc042e74827e78abac524fbe1dd0 + size: 64 + - path: nodes/mace_mpa0/4/StructureOptimization/plots.csv + hash: md5 + md5: 3dd3748a346ca0996649d76c06d714f2 + size: 2445 + mace_mpa0_50_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_50_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_48/node-meta.json + hash: md5 + md5: 3f12a54d27489990462f53a1349bc260 + size: 64 + params: + params.yaml: + mace_mpa0_50_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/50/StructureOptimization/frames.traj + hash: md5 + md5: e8f472291b21a18025d8baf3f7224d94 + size: 146538 + - path: nodes/mace_mpa0/50/StructureOptimization/node-meta.json + hash: md5 + md5: 947132828cae3ba54c96f04cb49e1d2c + size: 64 + - path: nodes/mace_mpa0/50/StructureOptimization/plots.csv + hash: md5 + md5: e8c0e8acb482b51f2aafe01ca69364ce + size: 2092 + mace_mpa0_51_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_51_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_44/node-meta.json + hash: md5 + md5: be6ec5222796fcb60baa9e3a94635623 + size: 64 + params: + params.yaml: + mace_mpa0_51_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/51/StructureOptimization/frames.traj + hash: md5 + md5: ed602e7d6aff7fb51dd688c66259f360 + size: 148503 + - path: nodes/mace_mpa0/51/StructureOptimization/node-meta.json + hash: md5 + md5: 968c0b0ce12d045ed853d53761449bee + size: 64 + - path: nodes/mace_mpa0/51/StructureOptimization/plots.csv + hash: md5 + md5: 755f4842c9204e02afda9f65a387f2ec + size: 2139 + mace_mpa0_52_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_52_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_73/node-meta.json + hash: md5 + md5: 166803876a3d7ff49694542f27dae740 + size: 64 + params: + params.yaml: + mace_mpa0_52_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/52/StructureOptimization/frames.traj + hash: md5 + md5: 50a2d7629b88bb1438d737772237dffa + size: 123517 + - path: nodes/mace_mpa0/52/StructureOptimization/node-meta.json + hash: md5 + md5: 6716bccfdde1815c5924075261aaf307 + size: 64 + - path: nodes/mace_mpa0/52/StructureOptimization/plots.csv + hash: md5 + md5: 5138a4a70c5b6c4f7cbe39eb3b852e51 + size: 1739 + mace_mpa0_53_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_53_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_53/node-meta.json + hash: md5 + md5: 512927329cba13f78cea7a6b21f2f735 + size: 64 + params: + params.yaml: + mace_mpa0_53_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/53/StructureOptimization/frames.traj + hash: md5 + md5: a4a1235a779a7d5923fa6d5bc87f0a1c + size: 455919 + - path: nodes/mace_mpa0/53/StructureOptimization/node-meta.json + hash: md5 + md5: 3e2bda05a2f1efae1af7f7dfcbd17619 + size: 64 + - path: nodes/mace_mpa0/53/StructureOptimization/plots.csv + hash: md5 + md5: c7c563a82cd02361c1646a15ba098db0 + size: 6956 + mace_mpa0_54_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_54_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_42/node-meta.json + hash: md5 + md5: d743a9709648b688760988e0e1cb2c25 + size: 64 + params: + params.yaml: + mace_mpa0_54_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/54/StructureOptimization/frames.traj + hash: md5 + md5: b50848adac1a8db5ad6771c498238c5b + size: 85090 + - path: nodes/mace_mpa0/54/StructureOptimization/node-meta.json + hash: md5 + md5: 0897ed3f7fdf950f552b517f8da78a82 + size: 64 + - path: nodes/mace_mpa0/54/StructureOptimization/plots.csv + hash: md5 + md5: 9e307b99eae7d9f6b12125ea79d6fef8 + size: 1332 + mace_mpa0_55_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_55_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_37/node-meta.json + hash: md5 + md5: 8003f1a4fb523d960738d056444b4dc3 + size: 64 + params: + params.yaml: + mace_mpa0_55_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/55/StructureOptimization/frames.traj + hash: md5 + md5: 53b591ee245b92f08164bc50e9983c8b + size: 113613 + - path: nodes/mace_mpa0/55/StructureOptimization/node-meta.json + hash: md5 + md5: 778edb5e1fd38606e377be0f81ab0422 + size: 64 + - path: nodes/mace_mpa0/55/StructureOptimization/plots.csv + hash: md5 + md5: ab60dfeaac2960a1132c06806a9f5547 + size: 1619 + mace_mpa0_56_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_56_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_72/node-meta.json + hash: md5 + md5: efe2257556a6e38a845951397d7dd37b + size: 64 + params: + params.yaml: + mace_mpa0_56_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/56/StructureOptimization/frames.traj + hash: md5 + md5: 4b65ee085ffe7e334e7ba13718a34550 + size: 146716 + - path: nodes/mace_mpa0/56/StructureOptimization/node-meta.json + hash: md5 + md5: ae4e29eef170d535744be06852a48c4b + size: 64 + - path: nodes/mace_mpa0/56/StructureOptimization/plots.csv + hash: md5 + md5: 8505f5dbd3cd9fc1f7d63a1c7fc1cd82 + size: 2142 + mace_mpa0_57_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_57_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_38/node-meta.json + hash: md5 + md5: 2c850f9b123409cd1fd84904156765a7 + size: 64 + params: + params.yaml: + mace_mpa0_57_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/57/StructureOptimization/frames.traj + hash: md5 + md5: 79ae11476d37ed2845715be4281bab6d + size: 131724 + - path: nodes/mace_mpa0/57/StructureOptimization/node-meta.json + hash: md5 + md5: b98a1604a1689624d63fbd65583b72ec + size: 64 + - path: nodes/mace_mpa0/57/StructureOptimization/plots.csv + hash: md5 + md5: f0ac22772b623cdcfc877f55541f1c58 + size: 1914 + mace_mpa0_58_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_58_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_163/node-meta.json + hash: md5 + md5: 1213107f8661f35973d5d2a336b4ff5c + size: 64 + params: + params.yaml: + mace_mpa0_58_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/58/StructureOptimization/frames.traj + hash: md5 + md5: d4082988cb7d33acf34effe665fd8915 + size: 427282 + - path: nodes/mace_mpa0/58/StructureOptimization/node-meta.json + hash: md5 + md5: fadcb7bded8adcd3914ed26e72a38ceb + size: 64 + - path: nodes/mace_mpa0/58/StructureOptimization/plots.csv + hash: md5 + md5: 74ef5a4273588e8205b74fd255eaab41 + size: 6902 + mace_mpa0_59_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_59_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_54/node-meta.json + hash: md5 + md5: f8b4a283ca14e2ee919a155528e66ab7 + size: 64 + params: + params.yaml: + mace_mpa0_59_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/59/StructureOptimization/frames.traj + hash: md5 + md5: d471c99aac32559299c267dc5c301b62 + size: 170286 + - path: nodes/mace_mpa0/59/StructureOptimization/node-meta.json + hash: md5 + md5: b4a39a0a91bf6677405e934e0f43c6d3 + size: 64 + - path: nodes/mace_mpa0/59/StructureOptimization/plots.csv + hash: md5 + md5: c1a925c4fe7437a572b4890b32ad34cd + size: 2486 + mace_mpa0_5_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_5_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_4/node-meta.json + hash: md5 + md5: 71c7217b96e57a58da8ea6d93d5525a2 + size: 64 + params: + params.yaml: + mace_mpa0_5_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/5/StructureOptimization/frames.traj + hash: md5 + md5: 3bd556d026d55efae1bc3cb813c2d83c + size: 63190 + - path: nodes/mace_mpa0/5/StructureOptimization/node-meta.json + hash: md5 + md5: 8e91d3c0d9d83837f3725f1f643ae6db + size: 64 + - path: nodes/mace_mpa0/5/StructureOptimization/plots.csv + hash: md5 + md5: 780808a4442867e3b5490afa84bb87de + size: 1054 + mace_mpa0_60_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_60_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_43/node-meta.json + hash: md5 + md5: c3a7e8b69c22739661d6af37b0179dfd + size: 64 + params: + params.yaml: + mace_mpa0_60_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/60/StructureOptimization/frames.traj + hash: md5 + md5: fec5d63aa5c7c02613f5bf270a0d10d8 + size: 269567 + - path: nodes/mace_mpa0/60/StructureOptimization/node-meta.json + hash: md5 + md5: 63123324b6138b07d9127a26136cc9c2 + size: 64 + - path: nodes/mace_mpa0/60/StructureOptimization/plots.csv + hash: md5 + md5: 18e8dffd5070ee7e52701b0a3998caf5 + size: 3976 + mace_mpa0_61_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_61_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_178/node-meta.json + hash: md5 + md5: 21272681023a499dff76f5a4b7358e61 + size: 64 + params: + params.yaml: + mace_mpa0_61_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/61/StructureOptimization/frames.traj + hash: md5 + md5: f325ea8f44f4b206a6e1f60e21f70674 + size: 82907 + - path: nodes/mace_mpa0/61/StructureOptimization/node-meta.json + hash: md5 + md5: e2305177ea7248eb1877285fa694a619 + size: 64 + - path: nodes/mace_mpa0/61/StructureOptimization/plots.csv + hash: md5 + md5: cae550a76119b86356843736540f2c1e + size: 1293 + mace_mpa0_62_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_62_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_65/node-meta.json + hash: md5 + md5: ec69ffd8ddcea181b9642b3b7941882a + size: 64 + params: + params.yaml: + mace_mpa0_62_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/62/StructureOptimization/frames.traj + hash: md5 + md5: ef16a26b05635f73ec4b345f537e4d59 + size: 332004 + - path: nodes/mace_mpa0/62/StructureOptimization/node-meta.json + hash: md5 + md5: 79f96e3d049c4697358a17010da7dd9c + size: 64 + - path: nodes/mace_mpa0/62/StructureOptimization/plots.csv + hash: md5 + md5: 3ba7ca38b0b6ab437ba1317fe33ee048 + size: 5113 + mace_mpa0_63_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_63_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_46/node-meta.json + hash: md5 + md5: 7e65a9039650208aed869dd4a1349263 + size: 64 + params: + params.yaml: + mace_mpa0_63_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/63/StructureOptimization/frames.traj + hash: md5 + md5: 78de6ce502d9d015cbdfce01ce3c0041 + size: 284248 + - path: nodes/mace_mpa0/63/StructureOptimization/node-meta.json + hash: md5 + md5: 4337728c2976fb36b64c5157f875c5c7 + size: 64 + - path: nodes/mace_mpa0/63/StructureOptimization/plots.csv + hash: md5 + md5: 7d0b8d6b4ffe0432f2c8515c4081e20f + size: 4318 + mace_mpa0_64_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_64_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_45/node-meta.json + hash: md5 + md5: d1581806b129bf19035c5b647a236666 + size: 64 + params: + params.yaml: + mace_mpa0_64_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/64/StructureOptimization/frames.traj + hash: md5 + md5: 2c96384e357089b20516978b19d92a0a + size: 109158 + - path: nodes/mace_mpa0/64/StructureOptimization/node-meta.json + hash: md5 + md5: b3b2b46db955ce0d85d129d73ea21452 + size: 64 + - path: nodes/mace_mpa0/64/StructureOptimization/plots.csv + hash: md5 + md5: 30bfc9f4765723e79698b59cb21f066d + size: 1519 + mace_mpa0_65_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_65_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_93/node-meta.json + hash: md5 + md5: cb288146707bdfc6f7f11b889144fe47 + size: 64 + params: + params.yaml: + mace_mpa0_65_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/65/StructureOptimization/frames.traj + hash: md5 + md5: 8ae13cc1ca51fdad0c1f1ce3ae9303ea + size: 87489 + - path: nodes/mace_mpa0/65/StructureOptimization/node-meta.json + hash: md5 + md5: 7e40c786f57637cf4019a091de80592d + size: 64 + - path: nodes/mace_mpa0/65/StructureOptimization/plots.csv + hash: md5 + md5: acc9daf2f926786b440447818ef38688 + size: 1363 + mace_mpa0_66_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_66_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_88/node-meta.json + hash: md5 + md5: 1fe7e9b015ed4ff079010cd821e6fcb2 + size: 64 + params: + params.yaml: + mace_mpa0_66_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/66/StructureOptimization/frames.traj + hash: md5 + md5: 594245f7430b4d5fbf67e36eb6dc3f49 + size: 434629 + - path: nodes/mace_mpa0/66/StructureOptimization/node-meta.json + hash: md5 + md5: 6f82bf987c9ef7afe8f9fe62eb461b30 + size: 64 + - path: nodes/mace_mpa0/66/StructureOptimization/plots.csv + hash: md5 + md5: 8d3f6f4cf0d082498e9776f526d8fab1 + size: 6908 + mace_mpa0_67_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_67_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_83/node-meta.json + hash: md5 + md5: bed1937bc17a9e9bb81b166e33157380 + size: 64 + params: + params.yaml: + mace_mpa0_67_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/67/StructureOptimization/frames.traj + hash: md5 + md5: a67fa9e33e462a73ae625b1509d58896 + size: 63190 + - path: nodes/mace_mpa0/67/StructureOptimization/node-meta.json + hash: md5 + md5: 424e135e49a04da1ad34fc46e1c5aac9 + size: 64 + - path: nodes/mace_mpa0/67/StructureOptimization/plots.csv + hash: md5 + md5: e1adf5bf36f4824e3e3fab6944471e12 + size: 1055 + mace_mpa0_68_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_68_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_52/node-meta.json + hash: md5 + md5: 583120638ce1c191d509b8a6027f436b + size: 64 + params: + params.yaml: + mace_mpa0_68_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/68/StructureOptimization/frames.traj + hash: md5 + md5: c6a9f22f1c50039055a3f0a6b037e747 + size: 435114 + - path: nodes/mace_mpa0/68/StructureOptimization/node-meta.json + hash: md5 + md5: 6af575ec3e34f54d33ab7bc24572fef7 + size: 64 + - path: nodes/mace_mpa0/68/StructureOptimization/plots.csv + hash: md5 + md5: cf6901f690648cc96efcff1ab5822f5d + size: 6975 + mace_mpa0_69_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_69_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_63/node-meta.json + hash: md5 + md5: 0ce7382095362f4c0ee48f15f13ad3e4 + size: 64 + params: + params.yaml: + mace_mpa0_69_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/69/StructureOptimization/frames.traj + hash: md5 + md5: 6cbef6ccb8c17064a5567f0fea8850b7 + size: 110710 + - path: nodes/mace_mpa0/69/StructureOptimization/node-meta.json + hash: md5 + md5: 569e63d6fb7521fe7aff2773ed6d01c7 + size: 64 + - path: nodes/mace_mpa0/69/StructureOptimization/plots.csv + hash: md5 + md5: 6324e00d42e0e3ec172ef9c004615a1b + size: 1528 + mace_mpa0_6_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_6_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_5/node-meta.json + hash: md5 + md5: 0461dea21247f5ca116cd848c06e0881 + size: 64 + params: + params.yaml: + mace_mpa0_6_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/6/StructureOptimization/frames.traj + hash: md5 + md5: 0c6986f526debb88ce18e0470606602e + size: 263318 + - path: nodes/mace_mpa0/6/StructureOptimization/node-meta.json + hash: md5 + md5: d65bf39ca91f7b25ffd64fe51685cbb6 + size: 64 + - path: nodes/mace_mpa0/6/StructureOptimization/plots.csv + hash: md5 + md5: 07a30d67fa33bfa31155512dde69f348 + size: 3912 + mace_mpa0_70_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_70_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_47/node-meta.json + hash: md5 + md5: e39333c8513b604df2bb0542b730e0fe + size: 64 + params: + params.yaml: + mace_mpa0_70_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/70/StructureOptimization/frames.traj + hash: md5 + md5: 41762f0115320cfcab21aa704617bf07 + size: 79628 + - path: nodes/mace_mpa0/70/StructureOptimization/node-meta.json + hash: md5 + md5: daf3a5d53680cd4f7319dd62c725ab1e + size: 64 + - path: nodes/mace_mpa0/70/StructureOptimization/plots.csv + hash: md5 + md5: de7f4b5c49732e66305784d7a6f607d7 + size: 1267 + mace_mpa0_71_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_71_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_130/node-meta.json + hash: md5 + md5: 8c0bb5847372a4cd9d651563896e0951 + size: 64 + params: + params.yaml: + mace_mpa0_71_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/71/StructureOptimization/frames.traj + hash: md5 + md5: 02fd949f9e2d2114d1423cc866a6fa77 + size: 146485 + - path: nodes/mace_mpa0/71/StructureOptimization/node-meta.json + hash: md5 + md5: 1eb35de7697f2d0b91852cc8214d45a2 + size: 64 + - path: nodes/mace_mpa0/71/StructureOptimization/plots.csv + hash: md5 + md5: 9862b38f1baa84c15d3619797293997d + size: 2120 + mace_mpa0_72_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_72_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_70/node-meta.json + hash: md5 + md5: f741123fe67993fd4a42ec0eee78f5f1 + size: 64 + params: + params.yaml: + mace_mpa0_72_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/72/StructureOptimization/frames.traj + hash: md5 + md5: 511c0b022cfa9cf8afad44bc47f28d72 + size: 456362 + - path: nodes/mace_mpa0/72/StructureOptimization/node-meta.json + hash: md5 + md5: b1fe5a226c0bf457f9e3766a1f07b78e + size: 64 + - path: nodes/mace_mpa0/72/StructureOptimization/plots.csv + hash: md5 + md5: 2d4c58e71f4346f02745d2cb72958873 + size: 6941 + mace_mpa0_73_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_73_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_99/node-meta.json + hash: md5 + md5: 0333e9b0f7fd5ed45a2479cccf7bbec6 + size: 64 + params: + params.yaml: + mace_mpa0_73_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/73/StructureOptimization/frames.traj + hash: md5 + md5: a4f13df498b0fdf6112ed9f2d3c0a0b9 + size: 289125 + - path: nodes/mace_mpa0/73/StructureOptimization/node-meta.json + hash: md5 + md5: 2f19fe63c969b62aa31d11457b01947b + size: 64 + - path: nodes/mace_mpa0/73/StructureOptimization/plots.csv + hash: md5 + md5: 7570fea926f2c98a7096be7393e2056a + size: 4317 + mace_mpa0_74_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_74_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_94/node-meta.json + hash: md5 + md5: f29fa1c7d287d551c253d0452b14b150 + size: 64 + params: + params.yaml: + mace_mpa0_74_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/74/StructureOptimization/frames.traj + hash: md5 + md5: 894f1e224f36d23a8ad7155a777ad6a9 + size: 113288 + - path: nodes/mace_mpa0/74/StructureOptimization/node-meta.json + hash: md5 + md5: 16a91a01922e36c7f4049f0d9430b239 + size: 64 + - path: nodes/mace_mpa0/74/StructureOptimization/plots.csv + hash: md5 + md5: 75411633c146d916d66077b87ecdf140 + size: 1613 + mace_mpa0_75_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_75_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_64/node-meta.json + hash: md5 + md5: 6c21daf5793403595102750fe25bed74 + size: 64 + params: + params.yaml: + mace_mpa0_75_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/75/StructureOptimization/frames.traj + hash: md5 + md5: 4e64f6f1681091616bf9c1dc1f72941d + size: 435710 + - path: nodes/mace_mpa0/75/StructureOptimization/node-meta.json + hash: md5 + md5: 807667bc4f7ca765003d55d316c914f7 + size: 64 + - path: nodes/mace_mpa0/75/StructureOptimization/plots.csv + hash: md5 + md5: 7797c14c329537da0958ea691a70bf01 + size: 6923 + mace_mpa0_76_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_76_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_56/node-meta.json + hash: md5 + md5: e3ae06045ff981b19bac9ac399a02b8f + size: 64 + params: + params.yaml: + mace_mpa0_76_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/76/StructureOptimization/frames.traj + hash: md5 + md5: 3b113aa66134b10c2bd197926950a15e + size: 426694 + - path: nodes/mace_mpa0/76/StructureOptimization/node-meta.json + hash: md5 + md5: 79d8ed266221470ea12b1f46b1f8a242 + size: 64 + - path: nodes/mace_mpa0/76/StructureOptimization/plots.csv + hash: md5 + md5: 346e3765fa3d0064c6f32e19a06b6085 + size: 6834 + mace_mpa0_77_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_77_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_154/node-meta.json + hash: md5 + md5: e1f0d0ddfee1abbe4c6d207bcb54b534 + size: 64 + params: + params.yaml: + mace_mpa0_77_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/77/StructureOptimization/frames.traj + hash: md5 + md5: 80be19b0163fd970c945cb68e43a9048 + size: 146559 + - path: nodes/mace_mpa0/77/StructureOptimization/node-meta.json + hash: md5 + md5: ff3b11fa9c2445b9fa9668a05aadc5d0 + size: 64 + - path: nodes/mace_mpa0/77/StructureOptimization/plots.csv + hash: md5 + md5: 4d42ae2215a1bc315a7e74f455aa32e9 + size: 2180 + mace_mpa0_78_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_78_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_85/node-meta.json + hash: md5 + md5: 9299d72066f35af17738df4d4f8c4a63 + size: 64 + params: + params.yaml: + mace_mpa0_78_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/78/StructureOptimization/frames.traj + hash: md5 + md5: 70cbfdc8003d3fea802ae5cfba38e92f + size: 232054 + - path: nodes/mace_mpa0/78/StructureOptimization/node-meta.json + hash: md5 + md5: db51bf559447021b16ec7faa7d6fab05 + size: 64 + - path: nodes/mace_mpa0/78/StructureOptimization/plots.csv + hash: md5 + md5: 9ecd644385320361a7f9bd83d5410f67 + size: 3501 + mace_mpa0_79_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_79_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_50/node-meta.json + hash: md5 + md5: c91f1b423a93bda24baf29a078309e27 + size: 64 + params: + params.yaml: + mace_mpa0_79_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/79/StructureOptimization/frames.traj + hash: md5 + md5: df6872195efb4525fa1ac45fe8228a60 + size: 283525 + - path: nodes/mace_mpa0/79/StructureOptimization/node-meta.json + hash: md5 + md5: 7a9157c4e5ec1a1ff4a8b4afdae979fe + size: 64 + - path: nodes/mace_mpa0/79/StructureOptimization/plots.csv + hash: md5 + md5: eeb757cf4b6f562915f6dfb3ad8aa885 + size: 4183 + mace_mpa0_7_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_7_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_6/node-meta.json + hash: md5 + md5: b601858246376cb969d6d0a810cbde4c + size: 64 + params: + params.yaml: + mace_mpa0_7_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/7/StructureOptimization/frames.traj + hash: md5 + md5: ef8b951ef45ead8ef69ef792d42c5fce + size: 328052 + - path: nodes/mace_mpa0/7/StructureOptimization/node-meta.json + hash: md5 + md5: 4e7d076c0e2afbd066270fc154d45323 + size: 64 + - path: nodes/mace_mpa0/7/StructureOptimization/plots.csv + hash: md5 + md5: b14ee79c9174ef177950654ec25c5e41 + size: 5095 + mace_mpa0_80_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_80_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_71/node-meta.json + hash: md5 + md5: 17b181caed38e278a3e162692be862ba + size: 64 + params: + params.yaml: + mace_mpa0_80_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/80/StructureOptimization/frames.traj + hash: md5 + md5: 5b29b4526844ddda39bd9dd47a6de83e + size: 85039 + - path: nodes/mace_mpa0/80/StructureOptimization/node-meta.json + hash: md5 + md5: aa366a3cc4cc8bf1ecab4a486b66cb45 + size: 64 + - path: nodes/mace_mpa0/80/StructureOptimization/plots.csv + hash: md5 + md5: a5c315df27589f4c1cf35c8283aec3d7 + size: 1317 + mace_mpa0_81_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_81_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_59/node-meta.json + hash: md5 + md5: ca90ed4c5788c84b2a1ef0fbecaeae44 + size: 64 + params: + params.yaml: + mace_mpa0_81_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/81/StructureOptimization/frames.traj + hash: md5 + md5: a883679583e94de2364a0ad15aa699c6 + size: 278967 + - path: nodes/mace_mpa0/81/StructureOptimization/node-meta.json + hash: md5 + md5: 18d7629a5451e05cf86b989ad5fc77f5 + size: 64 + - path: nodes/mace_mpa0/81/StructureOptimization/plots.csv + hash: md5 + md5: 4abc75fd9bcf62127cc0a2687ee2f8ee + size: 4239 + mace_mpa0_82_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_82_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_58/node-meta.json + hash: md5 + md5: b0c320afa96a8dc4c95a5f579c3acc8f + size: 64 + params: + params.yaml: + mace_mpa0_82_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/82/StructureOptimization/frames.traj + hash: md5 + md5: f8af30aad45979089012228f2bd0cc6b + size: 125283 + - path: nodes/mace_mpa0/82/StructureOptimization/node-meta.json + hash: md5 + md5: 1c1fa65ae8e02ba0f53b5b9252fbf2d2 + size: 64 + - path: nodes/mace_mpa0/82/StructureOptimization/plots.csv + hash: md5 + md5: bd215d2b7413ab981532b62267b50291 + size: 1758 + mace_mpa0_83_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_83_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_77/node-meta.json + hash: md5 + md5: ff44992c7654981bfbcce84d817bcbf5 + size: 64 + params: + params.yaml: + mace_mpa0_83_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/83/StructureOptimization/frames.traj + hash: md5 + md5: 9f9fbae280f322e9c01c8a9e7bbee4b9 + size: 86339 + - path: nodes/mace_mpa0/83/StructureOptimization/node-meta.json + hash: md5 + md5: 3e22cfebe13256837468aed9df0ae3de + size: 64 + - path: nodes/mace_mpa0/83/StructureOptimization/plots.csv + hash: md5 + md5: 26cadeda7ffb1f1cbcd051a4ceffb572 + size: 1401 + mace_mpa0_84_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_84_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_86/node-meta.json + hash: md5 + md5: 7f49814d13a4876151e2efa8d8be9dc6 + size: 64 + params: + params.yaml: + mace_mpa0_84_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/84/StructureOptimization/frames.traj + hash: md5 + md5: f2ab613834414495a0142739b3f3b14e + size: 289151 + - path: nodes/mace_mpa0/84/StructureOptimization/node-meta.json + hash: md5 + md5: 1e9628523ea6cf4e427d0b39c7ad7f48 + size: 64 + - path: nodes/mace_mpa0/84/StructureOptimization/plots.csv + hash: md5 + md5: 78f2825560ef3bc3c5cb3c55649d2072 + size: 4331 + mace_mpa0_85_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_85_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_100/node-meta.json + hash: md5 + md5: 39a481d394c882afbf5794045908643a + size: 64 + params: + params.yaml: + mace_mpa0_85_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/85/StructureOptimization/frames.traj + hash: md5 + md5: c146276b300837d015a3ce4cc131e5d1 + size: 435602 + - path: nodes/mace_mpa0/85/StructureOptimization/node-meta.json + hash: md5 + md5: 825f5f1aab8185d82bcc7b4de8b57c5e + size: 64 + - path: nodes/mace_mpa0/85/StructureOptimization/plots.csv + hash: md5 + md5: 3e00004d63ae13621d9b48901333b6ca + size: 6925 + mace_mpa0_86_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_86_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_101/node-meta.json + hash: md5 + md5: 09296c2ca781ac51988898c7704ca023 + size: 64 + params: + params.yaml: + mace_mpa0_86_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/86/StructureOptimization/frames.traj + hash: md5 + md5: 899453f1100d291dbbead28debd0e7bd + size: 63272 + - path: nodes/mace_mpa0/86/StructureOptimization/node-meta.json + hash: md5 + md5: 063404fa5521f542ebc23f8660a44a50 + size: 64 + - path: nodes/mace_mpa0/86/StructureOptimization/plots.csv + hash: md5 + md5: 701f226c6903b618b7c74a5572b189cd + size: 1061 + mace_mpa0_87_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_87_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_75/node-meta.json + hash: md5 + md5: 69888c3653a9449ee0a83463ce21a379 + size: 64 + params: + params.yaml: + mace_mpa0_87_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/87/StructureOptimization/frames.traj + hash: md5 + md5: 4c61d3e1953e57f4e9f5f1ecd5e19e9c + size: 88480 + - path: nodes/mace_mpa0/87/StructureOptimization/node-meta.json + hash: md5 + md5: 2d64ed60f6b2868185eda7a78bcb5f8d + size: 64 + - path: nodes/mace_mpa0/87/StructureOptimization/plots.csv + hash: md5 + md5: c589759a20a19401e6d22f07d1c9fdc2 + size: 1422 + mace_mpa0_88_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_88_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_74/node-meta.json + hash: md5 + md5: 080677d17b7cb69b2d853ef4da05ae5e + size: 64 + params: + params.yaml: + mace_mpa0_88_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/88/StructureOptimization/frames.traj + hash: md5 + md5: eb8f1c08043c29596cb8f7bd435e1eea + size: 135918 + - path: nodes/mace_mpa0/88/StructureOptimization/node-meta.json + hash: md5 + md5: ddd41b8490b5fbf729b968e275466ef9 + size: 64 + - path: nodes/mace_mpa0/88/StructureOptimization/plots.csv + hash: md5 + md5: 35652c32d2304ddc3891ba13f639d90f + size: 1952 + mace_mpa0_89_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_89_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_57/node-meta.json + hash: md5 + md5: 41a14d3cddb5e3e84ecdf948ef1cec20 + size: 64 + params: + params.yaml: + mace_mpa0_89_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/89/StructureOptimization/frames.traj + hash: md5 + md5: 22a3ce2923b75a650c96896d50cdc1f2 + size: 146450 + - path: nodes/mace_mpa0/89/StructureOptimization/node-meta.json + hash: md5 + md5: e0ad91f1198091dd92b3ff2e09cff04e + size: 64 + - path: nodes/mace_mpa0/89/StructureOptimization/plots.csv + hash: md5 + md5: 18b5669e9e319964a557b7755d5bcf01 + size: 2102 + mace_mpa0_8_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_8_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_7/node-meta.json + hash: md5 + md5: bda84ef1fb91a9781f0c6da40adff34d + size: 64 + params: + params.yaml: + mace_mpa0_8_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/8/StructureOptimization/frames.traj + hash: md5 + md5: 30b184d249adb12465f9818d3f2d2acb + size: 226250 + - path: nodes/mace_mpa0/8/StructureOptimization/node-meta.json + hash: md5 + md5: 555792df3dbff4b1fec10ea1215611e3 + size: 64 + - path: nodes/mace_mpa0/8/StructureOptimization/plots.csv + hash: md5 + md5: 0a6675fefc85a297d11a8dae4ced5097 + size: 3463 + mace_mpa0_90_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_90_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_117/node-meta.json + hash: md5 + md5: 03f5392232f7719769b9438873ea64ec + size: 64 + params: + params.yaml: + mace_mpa0_90_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/90/StructureOptimization/frames.traj + hash: md5 + md5: a1a8ae766a2cf10e9782e5f2301dd19b + size: 210725 + - path: nodes/mace_mpa0/90/StructureOptimization/node-meta.json + hash: md5 + md5: aeae5462491be84f917c3020eabe12ff + size: 64 + - path: nodes/mace_mpa0/90/StructureOptimization/plots.csv + hash: md5 + md5: f59e98eee2aba234b8101deeaa2d2588 + size: 3137 + mace_mpa0_91_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_91_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_79/node-meta.json + hash: md5 + md5: c650b877f61fc8933be8249e987c45d9 + size: 64 + params: + params.yaml: + mace_mpa0_91_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/91/StructureOptimization/frames.traj + hash: md5 + md5: cee1015ee62b51e1bb503c55cdbee377 + size: 456800 + - path: nodes/mace_mpa0/91/StructureOptimization/node-meta.json + hash: md5 + md5: dbaa31bdaeda8901b551d6af8a0ced22 + size: 64 + - path: nodes/mace_mpa0/91/StructureOptimization/plots.csv + hash: md5 + md5: 03ae6f85c23de390995c43d7edd2af85 + size: 6965 + mace_mpa0_92_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_92_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_78/node-meta.json + hash: md5 + md5: 22206988c79dec0bf8ea272f414c61cb + size: 64 + params: + params.yaml: + mace_mpa0_92_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/92/StructureOptimization/frames.traj + hash: md5 + md5: bdb44017e26c4e34578a30375915c228 + size: 272670 + - path: nodes/mace_mpa0/92/StructureOptimization/node-meta.json + hash: md5 + md5: fc6502e55ce8076e18bf7faeb5c81b4f + size: 64 + - path: nodes/mace_mpa0/92/StructureOptimization/plots.csv + hash: md5 + md5: a6a7e6039eae71e163f0daf2adbbab72 + size: 4069 + mace_mpa0_93_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_93_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_69/node-meta.json + hash: md5 + md5: c5f0ed3c758883cdd65d2948a46ae9c7 + size: 64 + params: + params.yaml: + mace_mpa0_93_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/93/StructureOptimization/frames.traj + hash: md5 + md5: dcad61ece311fa2f21f10766f0151703 + size: 107512 + - path: nodes/mace_mpa0/93/StructureOptimization/node-meta.json + hash: md5 + md5: d50c6f62663841eb7826a8e6c5a3182d + size: 64 + - path: nodes/mace_mpa0/93/StructureOptimization/plots.csv + hash: md5 + md5: 6797e52af79ce7e21906f8cedf0df68c + size: 1521 + mace_mpa0_94_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_94_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_107/node-meta.json + hash: md5 + md5: b1516e1fdd8f06d5c6ba358b5cac6c63 + size: 64 + params: + params.yaml: + mace_mpa0_94_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/94/StructureOptimization/frames.traj + hash: md5 + md5: 338dac92759bc9e3a1c739663bac984f + size: 434585 + - path: nodes/mace_mpa0/94/StructureOptimization/node-meta.json + hash: md5 + md5: 9c302b5413c6281810817e374b83bbfb + size: 64 + - path: nodes/mace_mpa0/94/StructureOptimization/plots.csv + hash: md5 + md5: 111df291c8e571361f43323cfc3cc6b4 + size: 6919 + mace_mpa0_95_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_95_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_102/node-meta.json + hash: md5 + md5: 6761fd70fdaf6e2addda81e18fb5c328 + size: 64 + params: + params.yaml: + mace_mpa0_95_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/95/StructureOptimization/frames.traj + hash: md5 + md5: 28bb853d878558f2b686f4ac03718dc7 + size: 146197 + - path: nodes/mace_mpa0/95/StructureOptimization/node-meta.json + hash: md5 + md5: 954c82d0f427396575f7d42190308ad7 + size: 64 + - path: nodes/mace_mpa0/95/StructureOptimization/plots.csv + hash: md5 + md5: 274409e2986836717d29db43c37dbad8 + size: 2152 + mace_mpa0_96_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_96_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_119/node-meta.json + hash: md5 + md5: b28fea85ebed5f1580ea3586bd0bac57 + size: 64 + params: + params.yaml: + mace_mpa0_96_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/96/StructureOptimization/frames.traj + hash: md5 + md5: e543f298b7df962af7f66f083bb8bfff + size: 146497 + - path: nodes/mace_mpa0/96/StructureOptimization/node-meta.json + hash: md5 + md5: 6418ea89da15f5b69b1bed5db07a0e07 + size: 64 + - path: nodes/mace_mpa0/96/StructureOptimization/plots.csv + hash: md5 + md5: f9966aa22f57ef5a76e76d591fd3cbdc + size: 2150 + mace_mpa0_97_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_97_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_81/node-meta.json + hash: md5 + md5: 4bdac062b042b7c544673e7e6c4c9690 + size: 64 + params: + params.yaml: + mace_mpa0_97_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/97/StructureOptimization/frames.traj + hash: md5 + md5: c305a0ec64cbfe7b66f7ac2f3d39f093 + size: 357622 + - path: nodes/mace_mpa0/97/StructureOptimization/node-meta.json + hash: md5 + md5: 3a9ba588f293ad660b2cbad4ad5d29f2 + size: 64 + - path: nodes/mace_mpa0/97/StructureOptimization/plots.csv + hash: md5 + md5: acf4823b80071a9ba12db863eae02faa + size: 5596 + mace_mpa0_98_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_98_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_193/node-meta.json + hash: md5 + md5: be306263772fb2a6e1731cdfc4cf8611 + size: 64 + params: + params.yaml: + mace_mpa0_98_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/98/StructureOptimization/frames.traj + hash: md5 + md5: 6b906c7b5256da191a6aa6fa84878623 + size: 270196 + - path: nodes/mace_mpa0/98/StructureOptimization/node-meta.json + hash: md5 + md5: 46c6eab184ac267c33a00989e6a1d816 + size: 64 + - path: nodes/mace_mpa0/98/StructureOptimization/plots.csv + hash: md5 + md5: 5f829f7825b994d67b9e2372e2b17b08 + size: 3971 + mace_mpa0_99_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_99_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_112/node-meta.json + hash: md5 + md5: d53835ac159f4d0ed728327b94dc54b5 + size: 64 + params: + params.yaml: + mace_mpa0_99_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/99/StructureOptimization/frames.traj + hash: md5 + md5: d08da8de8bbf017531f199454f69841d + size: 85108 + - path: nodes/mace_mpa0/99/StructureOptimization/node-meta.json + hash: md5 + md5: af4ac3b473419f5152ca5930e4b4dc96 + size: 64 + - path: nodes/mace_mpa0/99/StructureOptimization/plots.csv + hash: md5 + md5: ec2ff7c826e7e501c2e43ac11d6d0bcd + size: 1312 + mace_mpa0_9_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_9_StructureOptimization + deps: + - path: nodes/initialize/LoadDataFile_8/node-meta.json + hash: md5 + md5: e7316a29933b6dc4fd95445cdd300d2a + size: 64 + params: + params.yaml: + mace_mpa0_9_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 + outs: + - path: nodes/mace_mpa0/9/StructureOptimization/frames.traj + hash: md5 + md5: d11b9998e129e211cdccb4b285b4c411 + size: 107419 + - path: nodes/mace_mpa0/9/StructureOptimization/node-meta.json + hash: md5 + md5: b2b4b6cb2c3e4accd54c1e0abbde4008 + size: 64 + - path: nodes/mace_mpa0/9/StructureOptimization/plots.csv + hash: md5 + md5: 556ed81edab4e32c6da11734e5fd910d + size: 1514 diff --git a/relax/ammonia/dvc.yaml b/relax/ammonia/dvc.yaml new file mode 100644 index 0000000..cf2b4d4 --- /dev/null +++ b/relax/ammonia/dvc.yaml @@ -0,0 +1,27447 @@ +plots: +- grace_1_StructureOptimization_plots_0: + x: + nodes/grace/1/StructureOptimization/plots.csv: step + y: + nodes/grace/1/StructureOptimization/plots.csv: energy +- grace_1_StructureOptimization_plots_1: + x: + nodes/grace/1/StructureOptimization/plots.csv: step + y: + nodes/grace/1/StructureOptimization/plots.csv: fmax +- grace_2_StructureOptimization_plots_0: + x: + nodes/grace/2/StructureOptimization/plots.csv: step + y: + nodes/grace/2/StructureOptimization/plots.csv: energy +- grace_2_StructureOptimization_plots_1: + x: + nodes/grace/2/StructureOptimization/plots.csv: step + y: + nodes/grace/2/StructureOptimization/plots.csv: fmax +- grace_3_StructureOptimization_plots_0: + x: + 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step + y: + nodes/mace_mpa0/491/StructureOptimization/plots.csv: energy +- mace_mpa0_491_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/491/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/491/StructureOptimization/plots.csv: fmax +- mace_mpa0_493_StructureOptimization_plots_0: + x: + nodes/mace_mpa0/493/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/493/StructureOptimization/plots.csv: energy +- mace_mpa0_493_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/493/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/493/StructureOptimization/plots.csv: fmax +- mace_mpa0_492_StructureOptimization_plots_0: + x: + nodes/mace_mpa0/492/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/492/StructureOptimization/plots.csv: energy +- mace_mpa0_492_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/492/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/492/StructureOptimization/plots.csv: fmax +- mace_mpa0_494_StructureOptimization_plots_0: + x: + nodes/mace_mpa0/494/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/494/StructureOptimization/plots.csv: energy +- mace_mpa0_494_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/494/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/494/StructureOptimization/plots.csv: fmax +- mace_mpa0_495_StructureOptimization_plots_0: + x: + nodes/mace_mpa0/495/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/495/StructureOptimization/plots.csv: energy +- mace_mpa0_495_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/495/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/495/StructureOptimization/plots.csv: fmax +- mace_mpa0_496_StructureOptimization_plots_0: + x: + nodes/mace_mpa0/496/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/496/StructureOptimization/plots.csv: energy +- mace_mpa0_496_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/496/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/496/StructureOptimization/plots.csv: fmax +- mace_mpa0_497_StructureOptimization_plots_0: + x: + nodes/mace_mpa0/497/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/497/StructureOptimization/plots.csv: energy +- mace_mpa0_497_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/497/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/497/StructureOptimization/plots.csv: fmax +- mace_mpa0_498_StructureOptimization_plots_0: + x: + nodes/mace_mpa0/498/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/498/StructureOptimization/plots.csv: energy +- mace_mpa0_498_StructureOptimization_plots_1: + x: + nodes/mace_mpa0/498/StructureOptimization/plots.csv: step + y: + nodes/mace_mpa0/498/StructureOptimization/plots.csv: fmax +stages: + grace_0_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_0_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_51/node-meta.json + metrics: + - nodes/grace/0/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/0/StructureOptimization/frames.traj + - nodes/grace/0/StructureOptimization/plots.csv + params: + - grace_0_StructureOptimization + grace_100_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_100_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_76/node-meta.json + metrics: + - nodes/grace/100/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/100/StructureOptimization/frames.traj + - nodes/grace/100/StructureOptimization/plots.csv + params: + - grace_100_StructureOptimization + grace_101_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_101_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_80/node-meta.json + metrics: + - nodes/grace/101/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/101/StructureOptimization/frames.traj + - nodes/grace/101/StructureOptimization/plots.csv + params: + - grace_101_StructureOptimization + grace_102_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_102_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_96/node-meta.json + metrics: + - nodes/grace/102/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/102/StructureOptimization/frames.traj + - nodes/grace/102/StructureOptimization/plots.csv + params: + - grace_102_StructureOptimization + grace_103_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_103_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_90/node-meta.json + metrics: + - nodes/grace/103/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/103/StructureOptimization/frames.traj + - nodes/grace/103/StructureOptimization/plots.csv + params: + - grace_103_StructureOptimization + grace_104_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_104_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_61/node-meta.json + metrics: + - nodes/grace/104/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/104/StructureOptimization/frames.traj + - nodes/grace/104/StructureOptimization/plots.csv + params: + - grace_104_StructureOptimization + grace_105_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_105_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_89/node-meta.json + metrics: + - nodes/grace/105/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/105/StructureOptimization/frames.traj + - nodes/grace/105/StructureOptimization/plots.csv + params: + - grace_105_StructureOptimization + grace_106_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_106_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_108/node-meta.json + metrics: + - nodes/grace/106/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/106/StructureOptimization/frames.traj + - nodes/grace/106/StructureOptimization/plots.csv + params: + - grace_106_StructureOptimization + grace_107_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_107_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_82/node-meta.json + metrics: + - nodes/grace/107/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/107/StructureOptimization/frames.traj + - nodes/grace/107/StructureOptimization/plots.csv + params: + - grace_107_StructureOptimization + grace_108_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_108_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_131/node-meta.json + metrics: + - nodes/grace/108/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/108/StructureOptimization/frames.traj + - nodes/grace/108/StructureOptimization/plots.csv + params: + - grace_108_StructureOptimization + grace_109_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_109_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_104/node-meta.json + metrics: + - nodes/grace/109/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/109/StructureOptimization/frames.traj + - nodes/grace/109/StructureOptimization/plots.csv + params: + - grace_109_StructureOptimization + grace_10_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_10_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_9/node-meta.json + metrics: + - nodes/grace/10/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/10/StructureOptimization/frames.traj + - nodes/grace/10/StructureOptimization/plots.csv + params: + - grace_10_StructureOptimization + grace_110_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_110_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_91/node-meta.json + metrics: + - nodes/grace/110/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/110/StructureOptimization/frames.traj + - nodes/grace/110/StructureOptimization/plots.csv + params: + - grace_110_StructureOptimization + grace_111_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_111_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_84/node-meta.json + metrics: + - nodes/grace/111/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/111/StructureOptimization/frames.traj + - nodes/grace/111/StructureOptimization/plots.csv + params: + - grace_111_StructureOptimization + grace_112_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_112_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_95/node-meta.json + metrics: + - nodes/grace/112/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/112/StructureOptimization/frames.traj + - nodes/grace/112/StructureOptimization/plots.csv + params: + - grace_112_StructureOptimization + grace_113_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_113_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_103/node-meta.json + metrics: + - nodes/grace/113/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/113/StructureOptimization/frames.traj + - nodes/grace/113/StructureOptimization/plots.csv + params: + - grace_113_StructureOptimization + grace_114_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_114_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_92/node-meta.json + metrics: + - nodes/grace/114/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/114/StructureOptimization/frames.traj + - nodes/grace/114/StructureOptimization/plots.csv + params: + - grace_114_StructureOptimization + grace_115_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_115_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_106/node-meta.json + metrics: + - nodes/grace/115/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/115/StructureOptimization/frames.traj + - nodes/grace/115/StructureOptimization/plots.csv + params: + - grace_115_StructureOptimization + grace_116_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_116_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_129/node-meta.json + metrics: + - nodes/grace/116/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/116/StructureOptimization/frames.traj + - nodes/grace/116/StructureOptimization/plots.csv + params: + - grace_116_StructureOptimization + grace_117_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_117_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_205/node-meta.json + metrics: + - nodes/grace/117/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/117/StructureOptimization/frames.traj + - nodes/grace/117/StructureOptimization/plots.csv + params: + - grace_117_StructureOptimization + grace_118_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_118_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_113/node-meta.json + metrics: + - nodes/grace/118/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/118/StructureOptimization/frames.traj + - nodes/grace/118/StructureOptimization/plots.csv + params: + - grace_118_StructureOptimization + grace_119_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_119_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_135/node-meta.json + metrics: + - nodes/grace/119/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/119/StructureOptimization/frames.traj + - nodes/grace/119/StructureOptimization/plots.csv + params: + - grace_119_StructureOptimization + grace_11_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_11_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_10/node-meta.json + metrics: + - nodes/grace/11/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/11/StructureOptimization/frames.traj + - nodes/grace/11/StructureOptimization/plots.csv + params: + - grace_11_StructureOptimization + grace_120_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_120_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_118/node-meta.json + metrics: + - nodes/grace/120/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/120/StructureOptimization/frames.traj + - nodes/grace/120/StructureOptimization/plots.csv + params: + - grace_120_StructureOptimization + grace_121_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_121_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_127/node-meta.json + metrics: + - nodes/grace/121/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/121/StructureOptimization/frames.traj + - nodes/grace/121/StructureOptimization/plots.csv + params: + - grace_121_StructureOptimization + grace_122_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_122_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_120/node-meta.json + metrics: + - nodes/grace/122/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/122/StructureOptimization/frames.traj + - nodes/grace/122/StructureOptimization/plots.csv + params: + - grace_122_StructureOptimization + grace_123_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_123_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_109/node-meta.json + metrics: + - nodes/grace/123/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/123/StructureOptimization/frames.traj + - nodes/grace/123/StructureOptimization/plots.csv + params: + - grace_123_StructureOptimization + grace_124_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_124_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_134/node-meta.json + metrics: + - nodes/grace/124/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/124/StructureOptimization/frames.traj + - nodes/grace/124/StructureOptimization/plots.csv + params: + - grace_124_StructureOptimization + grace_125_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_125_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_98/node-meta.json + metrics: + - nodes/grace/125/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/125/StructureOptimization/frames.traj + - nodes/grace/125/StructureOptimization/plots.csv + params: + - grace_125_StructureOptimization + grace_126_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_126_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_174/node-meta.json + metrics: + - nodes/grace/126/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/126/StructureOptimization/frames.traj + - nodes/grace/126/StructureOptimization/plots.csv + params: + - grace_126_StructureOptimization + grace_127_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_127_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_116/node-meta.json + metrics: + - nodes/grace/127/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/127/StructureOptimization/frames.traj + - nodes/grace/127/StructureOptimization/plots.csv + params: + - grace_127_StructureOptimization + grace_128_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_128_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_105/node-meta.json + metrics: + - nodes/grace/128/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/128/StructureOptimization/frames.traj + - nodes/grace/128/StructureOptimization/plots.csv + params: + - grace_128_StructureOptimization + grace_129_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_129_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_128/node-meta.json + metrics: + - nodes/grace/129/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/129/StructureOptimization/frames.traj + - nodes/grace/129/StructureOptimization/plots.csv + params: + - grace_129_StructureOptimization + grace_12_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_12_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_11/node-meta.json + metrics: + - nodes/grace/12/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/12/StructureOptimization/frames.traj + - nodes/grace/12/StructureOptimization/plots.csv + params: + - grace_12_StructureOptimization + grace_130_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_130_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_110/node-meta.json + metrics: + - nodes/grace/130/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/130/StructureOptimization/frames.traj + - nodes/grace/130/StructureOptimization/plots.csv + params: + - grace_130_StructureOptimization + grace_131_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_131_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_97/node-meta.json + metrics: + - nodes/grace/131/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/131/StructureOptimization/frames.traj + - nodes/grace/131/StructureOptimization/plots.csv + params: + - grace_131_StructureOptimization + grace_132_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_132_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_137/node-meta.json + metrics: + - nodes/grace/132/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/132/StructureOptimization/frames.traj + - nodes/grace/132/StructureOptimization/plots.csv + params: + - grace_132_StructureOptimization + grace_133_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_133_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_150/node-meta.json + metrics: + - nodes/grace/133/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/133/StructureOptimization/frames.traj + - nodes/grace/133/StructureOptimization/plots.csv + params: + - grace_133_StructureOptimization + grace_134_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_134_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_123/node-meta.json + metrics: + - nodes/grace/134/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/134/StructureOptimization/frames.traj + - nodes/grace/134/StructureOptimization/plots.csv + params: + - grace_134_StructureOptimization + grace_135_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_135_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_122/node-meta.json + metrics: + - nodes/grace/135/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/135/StructureOptimization/frames.traj + - nodes/grace/135/StructureOptimization/plots.csv + params: + - grace_135_StructureOptimization + grace_136_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_136_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_121/node-meta.json + metrics: + - nodes/grace/136/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/136/StructureOptimization/frames.traj + - nodes/grace/136/StructureOptimization/plots.csv + params: + - grace_136_StructureOptimization + grace_137_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_137_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_115/node-meta.json + metrics: + - nodes/grace/137/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/137/StructureOptimization/frames.traj + - nodes/grace/137/StructureOptimization/plots.csv + params: + - grace_137_StructureOptimization + grace_138_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_138_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_114/node-meta.json + metrics: + - nodes/grace/138/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/138/StructureOptimization/frames.traj + - nodes/grace/138/StructureOptimization/plots.csv + params: + - grace_138_StructureOptimization + grace_139_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_139_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_156/node-meta.json + metrics: + - nodes/grace/139/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/139/StructureOptimization/frames.traj + - nodes/grace/139/StructureOptimization/plots.csv + params: + - grace_139_StructureOptimization + grace_13_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_13_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_13/node-meta.json + metrics: + - nodes/grace/13/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/13/StructureOptimization/frames.traj + - nodes/grace/13/StructureOptimization/plots.csv + params: + - grace_13_StructureOptimization + grace_140_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_140_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_111/node-meta.json + metrics: + - nodes/grace/140/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/140/StructureOptimization/frames.traj + - nodes/grace/140/StructureOptimization/plots.csv + params: + - grace_140_StructureOptimization + grace_141_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_141_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_143/node-meta.json + metrics: + - nodes/grace/141/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/141/StructureOptimization/frames.traj + - nodes/grace/141/StructureOptimization/plots.csv + params: + - grace_141_StructureOptimization + grace_142_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_142_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_172/node-meta.json + metrics: + - nodes/grace/142/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/142/StructureOptimization/frames.traj + - nodes/grace/142/StructureOptimization/plots.csv + params: + - grace_142_StructureOptimization + grace_143_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_143_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_136/node-meta.json + metrics: + - nodes/grace/143/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/143/StructureOptimization/frames.traj + - nodes/grace/143/StructureOptimization/plots.csv + params: + - grace_143_StructureOptimization + grace_144_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_144_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_144/node-meta.json + metrics: + - nodes/grace/144/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/144/StructureOptimization/frames.traj + - nodes/grace/144/StructureOptimization/plots.csv + params: + - grace_144_StructureOptimization + grace_145_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_145_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_146/node-meta.json + metrics: + - nodes/grace/145/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/145/StructureOptimization/frames.traj + - nodes/grace/145/StructureOptimization/plots.csv + params: + - grace_145_StructureOptimization + grace_146_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_146_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_125/node-meta.json + metrics: + - nodes/grace/146/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/146/StructureOptimization/frames.traj + - nodes/grace/146/StructureOptimization/plots.csv + params: + - grace_146_StructureOptimization + grace_147_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_147_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_126/node-meta.json + metrics: + - nodes/grace/147/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/147/StructureOptimization/frames.traj + - nodes/grace/147/StructureOptimization/plots.csv + params: + - grace_147_StructureOptimization + grace_148_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_148_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_124/node-meta.json + metrics: + - nodes/grace/148/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/148/StructureOptimization/frames.traj + - nodes/grace/148/StructureOptimization/plots.csv + params: + - grace_148_StructureOptimization + grace_149_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_149_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_133/node-meta.json + metrics: + - nodes/grace/149/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/149/StructureOptimization/frames.traj + - nodes/grace/149/StructureOptimization/plots.csv + params: + - grace_149_StructureOptimization + grace_14_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_14_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_12/node-meta.json + metrics: + - nodes/grace/14/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/14/StructureOptimization/frames.traj + - nodes/grace/14/StructureOptimization/plots.csv + params: + - grace_14_StructureOptimization + grace_150_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_150_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_147/node-meta.json + metrics: + - nodes/grace/150/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/150/StructureOptimization/frames.traj + - nodes/grace/150/StructureOptimization/plots.csv + params: + - grace_150_StructureOptimization + grace_151_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_151_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_148/node-meta.json + metrics: + - nodes/grace/151/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/151/StructureOptimization/frames.traj + - nodes/grace/151/StructureOptimization/plots.csv + params: + - grace_151_StructureOptimization + grace_152_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_152_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_164/node-meta.json + metrics: + - nodes/grace/152/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/152/StructureOptimization/frames.traj + - nodes/grace/152/StructureOptimization/plots.csv + params: + - grace_152_StructureOptimization + grace_153_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_153_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_199/node-meta.json + metrics: + - nodes/grace/153/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/153/StructureOptimization/frames.traj + - nodes/grace/153/StructureOptimization/plots.csv + params: + - grace_153_StructureOptimization + grace_154_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_154_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_142/node-meta.json + metrics: + - nodes/grace/154/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/154/StructureOptimization/frames.traj + - nodes/grace/154/StructureOptimization/plots.csv + params: + - grace_154_StructureOptimization + grace_155_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_155_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_141/node-meta.json + metrics: + - nodes/grace/155/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/155/StructureOptimization/frames.traj + - nodes/grace/155/StructureOptimization/plots.csv + params: + - grace_155_StructureOptimization + grace_156_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_156_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_195/node-meta.json + metrics: + - nodes/grace/156/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/156/StructureOptimization/frames.traj + - nodes/grace/156/StructureOptimization/plots.csv + params: + - grace_156_StructureOptimization + grace_157_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_157_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_139/node-meta.json + metrics: + - nodes/grace/157/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/157/StructureOptimization/frames.traj + - nodes/grace/157/StructureOptimization/plots.csv + params: + - grace_157_StructureOptimization + grace_158_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_158_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_182/node-meta.json + metrics: + - nodes/grace/158/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/158/StructureOptimization/frames.traj + - nodes/grace/158/StructureOptimization/plots.csv + params: + - grace_158_StructureOptimization + grace_159_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_159_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_157/node-meta.json + metrics: + - nodes/grace/159/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/159/StructureOptimization/frames.traj + - nodes/grace/159/StructureOptimization/plots.csv + params: + - grace_159_StructureOptimization + grace_15_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_15_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_14/node-meta.json + metrics: + - nodes/grace/15/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/15/StructureOptimization/frames.traj + - nodes/grace/15/StructureOptimization/plots.csv + params: + - grace_15_StructureOptimization + grace_160_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_160_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_132/node-meta.json + metrics: + - nodes/grace/160/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/160/StructureOptimization/frames.traj + - nodes/grace/160/StructureOptimization/plots.csv + params: + - grace_160_StructureOptimization + grace_161_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_161_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_196/node-meta.json + metrics: + - nodes/grace/161/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/161/StructureOptimization/frames.traj + - nodes/grace/161/StructureOptimization/plots.csv + params: + - grace_161_StructureOptimization + grace_162_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_162_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_184/node-meta.json + metrics: + - nodes/grace/162/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/162/StructureOptimization/frames.traj + - nodes/grace/162/StructureOptimization/plots.csv + params: + - grace_162_StructureOptimization + grace_163_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_163_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_138/node-meta.json + metrics: + - nodes/grace/163/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/163/StructureOptimization/frames.traj + - nodes/grace/163/StructureOptimization/plots.csv + params: + - grace_163_StructureOptimization + grace_164_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_164_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_145/node-meta.json + metrics: + - nodes/grace/164/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/164/StructureOptimization/frames.traj + - nodes/grace/164/StructureOptimization/plots.csv + params: + - grace_164_StructureOptimization + grace_165_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_165_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_170/node-meta.json + metrics: + - nodes/grace/165/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/165/StructureOptimization/frames.traj + - nodes/grace/165/StructureOptimization/plots.csv + params: + - grace_165_StructureOptimization + grace_166_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_166_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_140/node-meta.json + metrics: + - nodes/grace/166/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/166/StructureOptimization/frames.traj + - nodes/grace/166/StructureOptimization/plots.csv + params: + - grace_166_StructureOptimization + grace_167_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_167_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_167/node-meta.json + metrics: + - nodes/grace/167/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/167/StructureOptimization/frames.traj + - nodes/grace/167/StructureOptimization/plots.csv + params: + - grace_167_StructureOptimization + grace_168_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_168_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_149/node-meta.json + metrics: + - nodes/grace/168/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/168/StructureOptimization/frames.traj + - nodes/grace/168/StructureOptimization/plots.csv + params: + - grace_168_StructureOptimization + grace_169_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_169_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_151/node-meta.json + metrics: + - nodes/grace/169/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/169/StructureOptimization/frames.traj + - nodes/grace/169/StructureOptimization/plots.csv + params: + - grace_169_StructureOptimization + grace_16_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_16_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_18/node-meta.json + metrics: + - nodes/grace/16/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/16/StructureOptimization/frames.traj + - nodes/grace/16/StructureOptimization/plots.csv + params: + - grace_16_StructureOptimization + grace_170_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_170_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_153/node-meta.json + metrics: + - nodes/grace/170/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/170/StructureOptimization/frames.traj + - nodes/grace/170/StructureOptimization/plots.csv + params: + - grace_170_StructureOptimization + grace_171_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_171_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_155/node-meta.json + metrics: + - nodes/grace/171/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/171/StructureOptimization/frames.traj + - nodes/grace/171/StructureOptimization/plots.csv + params: + - grace_171_StructureOptimization + grace_172_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_172_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_159/node-meta.json + metrics: + - nodes/grace/172/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/172/StructureOptimization/frames.traj + - nodes/grace/172/StructureOptimization/plots.csv + params: + - grace_172_StructureOptimization + grace_173_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_173_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_152/node-meta.json + metrics: + - nodes/grace/173/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/173/StructureOptimization/frames.traj + - nodes/grace/173/StructureOptimization/plots.csv + params: + - grace_173_StructureOptimization + grace_174_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_174_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_189/node-meta.json + metrics: + - nodes/grace/174/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/174/StructureOptimization/frames.traj + - nodes/grace/174/StructureOptimization/plots.csv + params: + - grace_174_StructureOptimization + grace_175_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_175_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_166/node-meta.json + metrics: + - nodes/grace/175/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/175/StructureOptimization/frames.traj + - nodes/grace/175/StructureOptimization/plots.csv + params: + - grace_175_StructureOptimization + grace_176_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_176_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_158/node-meta.json + metrics: + - nodes/grace/176/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/176/StructureOptimization/frames.traj + - nodes/grace/176/StructureOptimization/plots.csv + params: + - grace_176_StructureOptimization + grace_177_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_177_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_161/node-meta.json + metrics: + - nodes/grace/177/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/177/StructureOptimization/frames.traj + - nodes/grace/177/StructureOptimization/plots.csv + params: + - grace_177_StructureOptimization + grace_178_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_178_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_183/node-meta.json + metrics: + - nodes/grace/178/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/178/StructureOptimization/frames.traj + - nodes/grace/178/StructureOptimization/plots.csv + params: + - grace_178_StructureOptimization + grace_179_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_179_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_160/node-meta.json + metrics: + - nodes/grace/179/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/179/StructureOptimization/frames.traj + - nodes/grace/179/StructureOptimization/plots.csv + params: + - grace_179_StructureOptimization + grace_17_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_17_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_15/node-meta.json + metrics: + - nodes/grace/17/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/17/StructureOptimization/frames.traj + - nodes/grace/17/StructureOptimization/plots.csv + params: + - grace_17_StructureOptimization + grace_180_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_180_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_162/node-meta.json + metrics: + - nodes/grace/180/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/180/StructureOptimization/frames.traj + - nodes/grace/180/StructureOptimization/plots.csv + params: + - grace_180_StructureOptimization + grace_181_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_181_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_171/node-meta.json + metrics: + - nodes/grace/181/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/181/StructureOptimization/frames.traj + - nodes/grace/181/StructureOptimization/plots.csv + params: + - grace_181_StructureOptimization + grace_182_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_182_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_177/node-meta.json + metrics: + - nodes/grace/182/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/182/StructureOptimization/frames.traj + - nodes/grace/182/StructureOptimization/plots.csv + params: + - grace_182_StructureOptimization + grace_183_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_183_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_173/node-meta.json + metrics: + - nodes/grace/183/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/183/StructureOptimization/frames.traj + - nodes/grace/183/StructureOptimization/plots.csv + params: + - grace_183_StructureOptimization + grace_184_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_184_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_216/node-meta.json + metrics: + - nodes/grace/184/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/184/StructureOptimization/frames.traj + - nodes/grace/184/StructureOptimization/plots.csv + params: + - grace_184_StructureOptimization + grace_185_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_185_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_175/node-meta.json + metrics: + - nodes/grace/185/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/185/StructureOptimization/frames.traj + - nodes/grace/185/StructureOptimization/plots.csv + params: + - grace_185_StructureOptimization + grace_186_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_186_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_176/node-meta.json + metrics: + - nodes/grace/186/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/186/StructureOptimization/frames.traj + - nodes/grace/186/StructureOptimization/plots.csv + params: + - grace_186_StructureOptimization + grace_187_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_187_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_203/node-meta.json + metrics: + - nodes/grace/187/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/187/StructureOptimization/frames.traj + - nodes/grace/187/StructureOptimization/plots.csv + params: + - grace_187_StructureOptimization + grace_188_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_188_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_188/node-meta.json + metrics: + - nodes/grace/188/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/188/StructureOptimization/frames.traj + - nodes/grace/188/StructureOptimization/plots.csv + params: + - grace_188_StructureOptimization + grace_189_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_189_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_197/node-meta.json + metrics: + - nodes/grace/189/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/189/StructureOptimization/frames.traj + - nodes/grace/189/StructureOptimization/plots.csv + params: + - grace_189_StructureOptimization + grace_18_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_18_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_16/node-meta.json + metrics: + - nodes/grace/18/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/18/StructureOptimization/frames.traj + - nodes/grace/18/StructureOptimization/plots.csv + params: + - grace_18_StructureOptimization + grace_190_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_190_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_168/node-meta.json + metrics: + - nodes/grace/190/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/190/StructureOptimization/frames.traj + - nodes/grace/190/StructureOptimization/plots.csv + params: + - grace_190_StructureOptimization + grace_191_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_191_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_169/node-meta.json + metrics: + - nodes/grace/191/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/191/StructureOptimization/frames.traj + - nodes/grace/191/StructureOptimization/plots.csv + params: + - grace_191_StructureOptimization + grace_192_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_192_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_180/node-meta.json + metrics: + - nodes/grace/192/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/192/StructureOptimization/frames.traj + - nodes/grace/192/StructureOptimization/plots.csv + params: + - grace_192_StructureOptimization + grace_193_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_193_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_179/node-meta.json + metrics: + - nodes/grace/193/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/193/StructureOptimization/frames.traj + - nodes/grace/193/StructureOptimization/plots.csv + params: + - grace_193_StructureOptimization + grace_194_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_194_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_185/node-meta.json + metrics: + - nodes/grace/194/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/194/StructureOptimization/frames.traj + - nodes/grace/194/StructureOptimization/plots.csv + params: + - grace_194_StructureOptimization + grace_195_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_195_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_186/node-meta.json + metrics: + - nodes/grace/195/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/195/StructureOptimization/frames.traj + - nodes/grace/195/StructureOptimization/plots.csv + params: + - grace_195_StructureOptimization + grace_196_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_196_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_191/node-meta.json + metrics: + - nodes/grace/196/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/196/StructureOptimization/frames.traj + - nodes/grace/196/StructureOptimization/plots.csv + params: + - grace_196_StructureOptimization + grace_197_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_197_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_190/node-meta.json + metrics: + - nodes/grace/197/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/197/StructureOptimization/frames.traj + - nodes/grace/197/StructureOptimization/plots.csv + params: + - grace_197_StructureOptimization + grace_198_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_198_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_192/node-meta.json + metrics: + - nodes/grace/198/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/198/StructureOptimization/frames.traj + - nodes/grace/198/StructureOptimization/plots.csv + params: + - grace_198_StructureOptimization + grace_199_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_199_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_208/node-meta.json + metrics: + - nodes/grace/199/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/199/StructureOptimization/frames.traj + - nodes/grace/199/StructureOptimization/plots.csv + params: + - grace_199_StructureOptimization + grace_19_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_19_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_20/node-meta.json + metrics: + - nodes/grace/19/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/19/StructureOptimization/frames.traj + - nodes/grace/19/StructureOptimization/plots.csv + params: + - grace_19_StructureOptimization + grace_1_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_1_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/grace/1/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/1/StructureOptimization/frames.traj + - nodes/grace/1/StructureOptimization/plots.csv + params: + - grace_1_StructureOptimization + grace_200_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_200_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_198/node-meta.json + metrics: + - nodes/grace/200/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/200/StructureOptimization/frames.traj + - nodes/grace/200/StructureOptimization/plots.csv + params: + - grace_200_StructureOptimization + grace_201_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_201_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_200/node-meta.json + metrics: + - nodes/grace/201/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/201/StructureOptimization/frames.traj + - nodes/grace/201/StructureOptimization/plots.csv + params: + - grace_201_StructureOptimization + grace_202_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_202_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_202/node-meta.json + metrics: + - nodes/grace/202/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/202/StructureOptimization/frames.traj + - nodes/grace/202/StructureOptimization/plots.csv + params: + - grace_202_StructureOptimization + grace_203_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_203_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_181/node-meta.json + metrics: + - nodes/grace/203/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/203/StructureOptimization/frames.traj + - nodes/grace/203/StructureOptimization/plots.csv + params: + - grace_203_StructureOptimization + grace_204_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_204_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_187/node-meta.json + metrics: + - nodes/grace/204/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/204/StructureOptimization/frames.traj + - nodes/grace/204/StructureOptimization/plots.csv + params: + - grace_204_StructureOptimization + grace_205_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_205_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_220/node-meta.json + metrics: + - nodes/grace/205/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/205/StructureOptimization/frames.traj + - nodes/grace/205/StructureOptimization/plots.csv + params: + - grace_205_StructureOptimization + grace_206_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_206_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_215/node-meta.json + metrics: + - nodes/grace/206/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/206/StructureOptimization/frames.traj + - nodes/grace/206/StructureOptimization/plots.csv + params: + - grace_206_StructureOptimization + grace_207_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_207_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_217/node-meta.json + metrics: + - nodes/grace/207/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/207/StructureOptimization/frames.traj + - nodes/grace/207/StructureOptimization/plots.csv + params: + - grace_207_StructureOptimization + grace_208_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_208_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_211/node-meta.json + metrics: + - nodes/grace/208/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/208/StructureOptimization/frames.traj + - nodes/grace/208/StructureOptimization/plots.csv + params: + - grace_208_StructureOptimization + grace_209_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_209_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_253/node-meta.json + metrics: + - nodes/grace/209/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/209/StructureOptimization/frames.traj + - nodes/grace/209/StructureOptimization/plots.csv + params: + - grace_209_StructureOptimization + grace_20_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_20_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_17/node-meta.json + metrics: + - nodes/grace/20/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/20/StructureOptimization/frames.traj + - nodes/grace/20/StructureOptimization/plots.csv + params: + - grace_20_StructureOptimization + grace_210_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_210_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_210/node-meta.json + metrics: + - nodes/grace/210/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/210/StructureOptimization/frames.traj + - nodes/grace/210/StructureOptimization/plots.csv + params: + - grace_210_StructureOptimization + grace_211_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_211_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_204/node-meta.json + metrics: + - nodes/grace/211/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/211/StructureOptimization/frames.traj + - nodes/grace/211/StructureOptimization/plots.csv + params: + - grace_211_StructureOptimization + grace_212_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_212_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_194/node-meta.json + metrics: + - nodes/grace/212/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/212/StructureOptimization/frames.traj + - nodes/grace/212/StructureOptimization/plots.csv + params: + - grace_212_StructureOptimization + grace_213_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_213_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_218/node-meta.json + metrics: + - nodes/grace/213/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/213/StructureOptimization/frames.traj + - nodes/grace/213/StructureOptimization/plots.csv + params: + - grace_213_StructureOptimization + grace_214_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_214_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_201/node-meta.json + metrics: + - nodes/grace/214/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/214/StructureOptimization/frames.traj + - nodes/grace/214/StructureOptimization/plots.csv + params: + - grace_214_StructureOptimization + grace_215_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_215_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_228/node-meta.json + metrics: + - nodes/grace/215/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/215/StructureOptimization/frames.traj + - nodes/grace/215/StructureOptimization/plots.csv + params: + - grace_215_StructureOptimization + grace_216_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_216_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_224/node-meta.json + metrics: + - nodes/grace/216/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/216/StructureOptimization/frames.traj + - nodes/grace/216/StructureOptimization/plots.csv + params: + - grace_216_StructureOptimization + grace_217_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_217_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_207/node-meta.json + metrics: + - nodes/grace/217/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/217/StructureOptimization/frames.traj + - nodes/grace/217/StructureOptimization/plots.csv + params: + - grace_217_StructureOptimization + grace_218_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_218_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_219/node-meta.json + metrics: + - nodes/grace/218/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/218/StructureOptimization/frames.traj + - nodes/grace/218/StructureOptimization/plots.csv + params: + - grace_218_StructureOptimization + grace_219_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_219_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_209/node-meta.json + metrics: + - nodes/grace/219/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/219/StructureOptimization/frames.traj + - nodes/grace/219/StructureOptimization/plots.csv + params: + - grace_219_StructureOptimization + grace_21_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_21_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_19/node-meta.json + metrics: + - nodes/grace/21/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/21/StructureOptimization/frames.traj + - nodes/grace/21/StructureOptimization/plots.csv + params: + - grace_21_StructureOptimization + grace_220_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_220_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_206/node-meta.json + metrics: + - nodes/grace/220/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/220/StructureOptimization/frames.traj + - nodes/grace/220/StructureOptimization/plots.csv + params: + - grace_220_StructureOptimization + grace_221_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_221_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_212/node-meta.json + metrics: + - nodes/grace/221/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/221/StructureOptimization/frames.traj + - nodes/grace/221/StructureOptimization/plots.csv + params: + - grace_221_StructureOptimization + grace_222_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_222_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_226/node-meta.json + metrics: + - nodes/grace/222/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/222/StructureOptimization/frames.traj + - nodes/grace/222/StructureOptimization/plots.csv + params: + - grace_222_StructureOptimization + grace_223_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_223_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_213/node-meta.json + metrics: + - nodes/grace/223/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/223/StructureOptimization/frames.traj + - nodes/grace/223/StructureOptimization/plots.csv + params: + - grace_223_StructureOptimization + grace_224_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_224_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_214/node-meta.json + metrics: + - nodes/grace/224/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/224/StructureOptimization/frames.traj + - nodes/grace/224/StructureOptimization/plots.csv + params: + - grace_224_StructureOptimization + grace_225_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_225_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_227/node-meta.json + metrics: + - nodes/grace/225/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/225/StructureOptimization/frames.traj + - nodes/grace/225/StructureOptimization/plots.csv + params: + - grace_225_StructureOptimization + grace_226_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_226_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_221/node-meta.json + metrics: + - nodes/grace/226/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/226/StructureOptimization/frames.traj + - nodes/grace/226/StructureOptimization/plots.csv + params: + - grace_226_StructureOptimization + grace_227_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_227_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_238/node-meta.json + metrics: + - nodes/grace/227/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/227/StructureOptimization/frames.traj + - nodes/grace/227/StructureOptimization/plots.csv + params: + - grace_227_StructureOptimization + grace_228_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_228_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_232/node-meta.json + metrics: + - nodes/grace/228/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/228/StructureOptimization/frames.traj + - nodes/grace/228/StructureOptimization/plots.csv + params: + - grace_228_StructureOptimization + grace_229_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_229_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_222/node-meta.json + metrics: + - nodes/grace/229/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/229/StructureOptimization/frames.traj + - nodes/grace/229/StructureOptimization/plots.csv + params: + - grace_229_StructureOptimization + grace_22_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_22_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_24/node-meta.json + metrics: + - nodes/grace/22/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/22/StructureOptimization/frames.traj + - nodes/grace/22/StructureOptimization/plots.csv + params: + - grace_22_StructureOptimization + grace_230_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_230_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_225/node-meta.json + metrics: + - nodes/grace/230/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/230/StructureOptimization/frames.traj + - nodes/grace/230/StructureOptimization/plots.csv + params: + - grace_230_StructureOptimization + grace_231_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_231_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_234/node-meta.json + metrics: + - nodes/grace/231/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/231/StructureOptimization/frames.traj + - nodes/grace/231/StructureOptimization/plots.csv + params: + - grace_231_StructureOptimization + grace_232_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_232_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_229/node-meta.json + metrics: + - nodes/grace/232/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/232/StructureOptimization/frames.traj + - nodes/grace/232/StructureOptimization/plots.csv + params: + - grace_232_StructureOptimization + grace_233_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_233_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_230/node-meta.json + metrics: + - nodes/grace/233/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/233/StructureOptimization/frames.traj + - nodes/grace/233/StructureOptimization/plots.csv + params: + - grace_233_StructureOptimization + grace_234_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_234_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_223/node-meta.json + metrics: + - nodes/grace/234/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/234/StructureOptimization/frames.traj + - nodes/grace/234/StructureOptimization/plots.csv + params: + - grace_234_StructureOptimization + grace_235_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_235_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_246/node-meta.json + metrics: + - nodes/grace/235/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/235/StructureOptimization/frames.traj + - nodes/grace/235/StructureOptimization/plots.csv + params: + - grace_235_StructureOptimization + grace_236_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_236_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_241/node-meta.json + metrics: + - nodes/grace/236/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/236/StructureOptimization/frames.traj + - nodes/grace/236/StructureOptimization/plots.csv + params: + - grace_236_StructureOptimization + grace_237_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_237_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_235/node-meta.json + metrics: + - nodes/grace/237/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/237/StructureOptimization/frames.traj + - nodes/grace/237/StructureOptimization/plots.csv + params: + - grace_237_StructureOptimization + grace_238_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_238_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_245/node-meta.json + metrics: + - nodes/grace/238/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/238/StructureOptimization/frames.traj + - nodes/grace/238/StructureOptimization/plots.csv + params: + - grace_238_StructureOptimization + grace_239_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_239_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_236/node-meta.json + metrics: + - nodes/grace/239/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/239/StructureOptimization/frames.traj + - nodes/grace/239/StructureOptimization/plots.csv + params: + - grace_239_StructureOptimization + grace_23_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_23_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_23/node-meta.json + metrics: + - nodes/grace/23/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/23/StructureOptimization/frames.traj + - nodes/grace/23/StructureOptimization/plots.csv + params: + - grace_23_StructureOptimization + grace_240_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_240_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_242/node-meta.json + metrics: + - nodes/grace/240/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/240/StructureOptimization/frames.traj + - nodes/grace/240/StructureOptimization/plots.csv + params: + - grace_240_StructureOptimization + grace_241_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_241_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_233/node-meta.json + metrics: + - nodes/grace/241/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/241/StructureOptimization/frames.traj + - nodes/grace/241/StructureOptimization/plots.csv + params: + - grace_241_StructureOptimization + grace_242_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_242_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_231/node-meta.json + metrics: + - nodes/grace/242/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/242/StructureOptimization/frames.traj + - nodes/grace/242/StructureOptimization/plots.csv + params: + - grace_242_StructureOptimization + grace_243_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_243_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_240/node-meta.json + metrics: + - nodes/grace/243/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/243/StructureOptimization/frames.traj + - nodes/grace/243/StructureOptimization/plots.csv + params: + - grace_243_StructureOptimization + grace_244_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_244_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_243/node-meta.json + metrics: + - nodes/grace/244/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/244/StructureOptimization/frames.traj + - nodes/grace/244/StructureOptimization/plots.csv + params: + - grace_244_StructureOptimization + grace_245_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_245_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_239/node-meta.json + metrics: + - nodes/grace/245/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/245/StructureOptimization/frames.traj + - nodes/grace/245/StructureOptimization/plots.csv + params: + - grace_245_StructureOptimization + grace_246_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_246_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_244/node-meta.json + metrics: + - nodes/grace/246/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/246/StructureOptimization/frames.traj + - nodes/grace/246/StructureOptimization/plots.csv + params: + - grace_246_StructureOptimization + grace_247_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_247_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_252/node-meta.json + metrics: + - nodes/grace/247/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/247/StructureOptimization/frames.traj + - nodes/grace/247/StructureOptimization/plots.csv + params: + - grace_247_StructureOptimization + grace_248_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_248_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_272/node-meta.json + metrics: + - nodes/grace/248/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/248/StructureOptimization/frames.traj + - nodes/grace/248/StructureOptimization/plots.csv + params: + - grace_248_StructureOptimization + grace_249_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_249_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_237/node-meta.json + metrics: + - nodes/grace/249/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/249/StructureOptimization/frames.traj + - nodes/grace/249/StructureOptimization/plots.csv + params: + - grace_249_StructureOptimization + grace_24_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_24_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_21/node-meta.json + metrics: + - nodes/grace/24/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/24/StructureOptimization/frames.traj + - nodes/grace/24/StructureOptimization/plots.csv + params: + - grace_24_StructureOptimization + grace_250_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_250_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_247/node-meta.json + metrics: + - nodes/grace/250/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/250/StructureOptimization/frames.traj + - nodes/grace/250/StructureOptimization/plots.csv + params: + - grace_250_StructureOptimization + grace_251_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_251_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_259/node-meta.json + metrics: + - nodes/grace/251/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/251/StructureOptimization/frames.traj + - nodes/grace/251/StructureOptimization/plots.csv + params: + - grace_251_StructureOptimization + grace_252_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_252_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_251/node-meta.json + metrics: + - nodes/grace/252/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/252/StructureOptimization/frames.traj + - nodes/grace/252/StructureOptimization/plots.csv + params: + - grace_252_StructureOptimization + grace_253_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_253_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_248/node-meta.json + metrics: + - nodes/grace/253/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/253/StructureOptimization/frames.traj + - nodes/grace/253/StructureOptimization/plots.csv + params: + - grace_253_StructureOptimization + grace_254_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_254_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_249/node-meta.json + metrics: + - nodes/grace/254/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/254/StructureOptimization/frames.traj + - nodes/grace/254/StructureOptimization/plots.csv + params: + - grace_254_StructureOptimization + grace_255_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_255_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_256/node-meta.json + metrics: + - nodes/grace/255/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/255/StructureOptimization/frames.traj + - nodes/grace/255/StructureOptimization/plots.csv + params: + - grace_255_StructureOptimization + grace_256_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_256_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_254/node-meta.json + metrics: + - nodes/grace/256/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/256/StructureOptimization/frames.traj + - nodes/grace/256/StructureOptimization/plots.csv + params: + - grace_256_StructureOptimization + grace_257_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_257_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_255/node-meta.json + metrics: + - nodes/grace/257/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/257/StructureOptimization/frames.traj + - nodes/grace/257/StructureOptimization/plots.csv + params: + - grace_257_StructureOptimization + grace_258_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_258_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_250/node-meta.json + metrics: + - nodes/grace/258/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/258/StructureOptimization/frames.traj + - nodes/grace/258/StructureOptimization/plots.csv + params: + - grace_258_StructureOptimization + grace_259_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_259_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_263/node-meta.json + metrics: + - nodes/grace/259/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/259/StructureOptimization/frames.traj + - nodes/grace/259/StructureOptimization/plots.csv + params: + - grace_259_StructureOptimization + grace_25_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_25_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_22/node-meta.json + metrics: + - nodes/grace/25/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/25/StructureOptimization/frames.traj + - nodes/grace/25/StructureOptimization/plots.csv + params: + - grace_25_StructureOptimization + grace_260_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_260_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_269/node-meta.json + metrics: + - nodes/grace/260/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/260/StructureOptimization/frames.traj + - nodes/grace/260/StructureOptimization/plots.csv + params: + - grace_260_StructureOptimization + grace_261_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_261_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_260/node-meta.json + metrics: + - nodes/grace/261/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/261/StructureOptimization/frames.traj + - nodes/grace/261/StructureOptimization/plots.csv + params: + - grace_261_StructureOptimization + grace_262_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_262_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_266/node-meta.json + metrics: + - nodes/grace/262/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/262/StructureOptimization/frames.traj + - nodes/grace/262/StructureOptimization/plots.csv + params: + - grace_262_StructureOptimization + grace_263_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_263_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_258/node-meta.json + metrics: + - nodes/grace/263/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/263/StructureOptimization/frames.traj + - nodes/grace/263/StructureOptimization/plots.csv + params: + - grace_263_StructureOptimization + grace_264_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_264_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_257/node-meta.json + metrics: + - nodes/grace/264/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/264/StructureOptimization/frames.traj + - nodes/grace/264/StructureOptimization/plots.csv + params: + - grace_264_StructureOptimization + grace_265_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_265_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_261/node-meta.json + metrics: + - nodes/grace/265/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/265/StructureOptimization/frames.traj + - nodes/grace/265/StructureOptimization/plots.csv + params: + - grace_265_StructureOptimization + grace_266_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_266_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_262/node-meta.json + metrics: + - nodes/grace/266/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/266/StructureOptimization/frames.traj + - nodes/grace/266/StructureOptimization/plots.csv + params: + - grace_266_StructureOptimization + grace_267_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_267_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_264/node-meta.json + metrics: + - nodes/grace/267/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/267/StructureOptimization/frames.traj + - nodes/grace/267/StructureOptimization/plots.csv + params: + - grace_267_StructureOptimization + grace_268_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_268_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_287/node-meta.json + metrics: + - nodes/grace/268/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/268/StructureOptimization/frames.traj + - nodes/grace/268/StructureOptimization/plots.csv + params: + - grace_268_StructureOptimization + grace_269_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_269_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_268/node-meta.json + metrics: + - nodes/grace/269/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/269/StructureOptimization/frames.traj + - nodes/grace/269/StructureOptimization/plots.csv + params: + - grace_269_StructureOptimization + grace_26_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_26_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_25/node-meta.json + metrics: + - nodes/grace/26/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/26/StructureOptimization/frames.traj + - nodes/grace/26/StructureOptimization/plots.csv + params: + - grace_26_StructureOptimization + grace_270_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_270_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_265/node-meta.json + metrics: + - nodes/grace/270/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/270/StructureOptimization/frames.traj + - nodes/grace/270/StructureOptimization/plots.csv + params: + - grace_270_StructureOptimization + grace_271_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_271_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_267/node-meta.json + metrics: + - nodes/grace/271/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/271/StructureOptimization/frames.traj + - nodes/grace/271/StructureOptimization/plots.csv + params: + - grace_271_StructureOptimization + grace_272_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_272_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_273/node-meta.json + metrics: + - nodes/grace/272/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/272/StructureOptimization/frames.traj + - nodes/grace/272/StructureOptimization/plots.csv + params: + - grace_272_StructureOptimization + grace_273_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_273_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_271/node-meta.json + metrics: + - nodes/grace/273/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/273/StructureOptimization/frames.traj + - nodes/grace/273/StructureOptimization/plots.csv + params: + - grace_273_StructureOptimization + grace_274_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_274_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_274/node-meta.json + metrics: + - nodes/grace/274/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/274/StructureOptimization/frames.traj + - nodes/grace/274/StructureOptimization/plots.csv + params: + - grace_274_StructureOptimization + grace_275_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_275_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_277/node-meta.json + metrics: + - nodes/grace/275/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/275/StructureOptimization/frames.traj + - nodes/grace/275/StructureOptimization/plots.csv + params: + - grace_275_StructureOptimization + grace_276_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_276_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_275/node-meta.json + metrics: + - nodes/grace/276/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/276/StructureOptimization/frames.traj + - nodes/grace/276/StructureOptimization/plots.csv + params: + - grace_276_StructureOptimization + grace_277_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_277_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_278/node-meta.json + metrics: + - nodes/grace/277/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/277/StructureOptimization/frames.traj + - nodes/grace/277/StructureOptimization/plots.csv + params: + - grace_277_StructureOptimization + grace_278_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_278_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_276/node-meta.json + metrics: + - nodes/grace/278/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/278/StructureOptimization/frames.traj + - nodes/grace/278/StructureOptimization/plots.csv + params: + - grace_278_StructureOptimization + grace_279_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_279_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_279/node-meta.json + metrics: + - nodes/grace/279/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/279/StructureOptimization/frames.traj + - nodes/grace/279/StructureOptimization/plots.csv + params: + - grace_279_StructureOptimization + grace_27_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_27_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_26/node-meta.json + metrics: + - nodes/grace/27/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/27/StructureOptimization/frames.traj + - nodes/grace/27/StructureOptimization/plots.csv + params: + - grace_27_StructureOptimization + grace_280_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_280_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_270/node-meta.json + metrics: + - nodes/grace/280/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/280/StructureOptimization/frames.traj + - nodes/grace/280/StructureOptimization/plots.csv + params: + - grace_280_StructureOptimization + grace_281_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_281_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_283/node-meta.json + metrics: + - nodes/grace/281/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/281/StructureOptimization/frames.traj + - nodes/grace/281/StructureOptimization/plots.csv + params: + - grace_281_StructureOptimization + grace_282_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_282_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_281/node-meta.json + metrics: + - nodes/grace/282/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/282/StructureOptimization/frames.traj + - nodes/grace/282/StructureOptimization/plots.csv + params: + - grace_282_StructureOptimization + grace_283_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_283_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_280/node-meta.json + metrics: + - nodes/grace/283/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/283/StructureOptimization/frames.traj + - nodes/grace/283/StructureOptimization/plots.csv + params: + - grace_283_StructureOptimization + grace_284_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_284_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_282/node-meta.json + metrics: + - nodes/grace/284/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/284/StructureOptimization/frames.traj + - nodes/grace/284/StructureOptimization/plots.csv + params: + - grace_284_StructureOptimization + grace_285_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_285_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_284/node-meta.json + metrics: + - nodes/grace/285/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/285/StructureOptimization/frames.traj + - nodes/grace/285/StructureOptimization/plots.csv + params: + - grace_285_StructureOptimization + grace_286_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_286_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_285/node-meta.json + metrics: + - nodes/grace/286/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/286/StructureOptimization/frames.traj + - nodes/grace/286/StructureOptimization/plots.csv + params: + - grace_286_StructureOptimization + grace_287_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_287_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_286/node-meta.json + metrics: + - nodes/grace/287/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/287/StructureOptimization/frames.traj + - nodes/grace/287/StructureOptimization/plots.csv + params: + - grace_287_StructureOptimization + grace_288_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_288_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_290/node-meta.json + metrics: + - nodes/grace/288/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/288/StructureOptimization/frames.traj + - nodes/grace/288/StructureOptimization/plots.csv + params: + - grace_288_StructureOptimization + grace_289_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_289_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_291/node-meta.json + metrics: + - nodes/grace/289/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/289/StructureOptimization/frames.traj + - nodes/grace/289/StructureOptimization/plots.csv + params: + - grace_289_StructureOptimization + grace_28_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_28_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_32/node-meta.json + metrics: + - nodes/grace/28/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/28/StructureOptimization/frames.traj + - nodes/grace/28/StructureOptimization/plots.csv + params: + - grace_28_StructureOptimization + grace_290_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_290_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_288/node-meta.json + metrics: + - nodes/grace/290/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/290/StructureOptimization/frames.traj + - nodes/grace/290/StructureOptimization/plots.csv + params: + - grace_290_StructureOptimization + grace_291_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_291_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_289/node-meta.json + metrics: + - nodes/grace/291/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/291/StructureOptimization/frames.traj + - nodes/grace/291/StructureOptimization/plots.csv + params: + - grace_291_StructureOptimization + grace_292_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_292_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_292/node-meta.json + metrics: + - nodes/grace/292/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/292/StructureOptimization/frames.traj + - nodes/grace/292/StructureOptimization/plots.csv + params: + - grace_292_StructureOptimization + grace_293_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_293_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_293/node-meta.json + metrics: + - nodes/grace/293/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/293/StructureOptimization/frames.traj + - nodes/grace/293/StructureOptimization/plots.csv + params: + - grace_293_StructureOptimization + grace_294_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_294_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_294/node-meta.json + metrics: + - nodes/grace/294/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/294/StructureOptimization/frames.traj + - nodes/grace/294/StructureOptimization/plots.csv + params: + - grace_294_StructureOptimization + grace_295_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_295_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_295/node-meta.json + metrics: + - nodes/grace/295/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/295/StructureOptimization/frames.traj + - nodes/grace/295/StructureOptimization/plots.csv + params: + - grace_295_StructureOptimization + grace_296_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_296_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_296/node-meta.json + metrics: + - nodes/grace/296/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/296/StructureOptimization/frames.traj + - nodes/grace/296/StructureOptimization/plots.csv + params: + - grace_296_StructureOptimization + grace_297_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_297_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_298/node-meta.json + metrics: + - nodes/grace/297/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/297/StructureOptimization/frames.traj + - nodes/grace/297/StructureOptimization/plots.csv + params: + - grace_297_StructureOptimization + grace_298_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_298_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_297/node-meta.json + metrics: + - nodes/grace/298/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/298/StructureOptimization/frames.traj + - nodes/grace/298/StructureOptimization/plots.csv + params: + - grace_298_StructureOptimization + grace_299_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_299_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_299/node-meta.json + metrics: + - nodes/grace/299/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/299/StructureOptimization/frames.traj + - nodes/grace/299/StructureOptimization/plots.csv + params: + - grace_299_StructureOptimization + grace_29_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_29_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_62/node-meta.json + metrics: + - nodes/grace/29/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/29/StructureOptimization/frames.traj + - nodes/grace/29/StructureOptimization/plots.csv + params: + - grace_29_StructureOptimization + grace_2_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_2_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_1/node-meta.json + metrics: + - nodes/grace/2/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/2/StructureOptimization/frames.traj + - nodes/grace/2/StructureOptimization/plots.csv + params: + - grace_2_StructureOptimization + grace_300_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_300_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_300/node-meta.json + metrics: + - nodes/grace/300/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/300/StructureOptimization/frames.traj + - nodes/grace/300/StructureOptimization/plots.csv + params: + - grace_300_StructureOptimization + grace_301_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_301_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_302/node-meta.json + metrics: + - nodes/grace/301/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/301/StructureOptimization/frames.traj + - nodes/grace/301/StructureOptimization/plots.csv + params: + - grace_301_StructureOptimization + grace_302_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_302_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_304/node-meta.json + metrics: + - nodes/grace/302/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/302/StructureOptimization/frames.traj + - nodes/grace/302/StructureOptimization/plots.csv + params: + - grace_302_StructureOptimization + grace_303_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_303_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_301/node-meta.json + metrics: + - nodes/grace/303/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/303/StructureOptimization/frames.traj + - nodes/grace/303/StructureOptimization/plots.csv + params: + - grace_303_StructureOptimization + grace_304_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_304_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_303/node-meta.json + metrics: + - nodes/grace/304/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/304/StructureOptimization/frames.traj + - nodes/grace/304/StructureOptimization/plots.csv + params: + - grace_304_StructureOptimization + grace_305_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_305_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_305/node-meta.json + metrics: + - nodes/grace/305/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/305/StructureOptimization/frames.traj + - nodes/grace/305/StructureOptimization/plots.csv + params: + - grace_305_StructureOptimization + grace_306_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_306_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_306/node-meta.json + metrics: + - nodes/grace/306/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/306/StructureOptimization/frames.traj + - nodes/grace/306/StructureOptimization/plots.csv + params: + - grace_306_StructureOptimization + grace_307_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_307_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_307/node-meta.json + metrics: + - nodes/grace/307/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/307/StructureOptimization/frames.traj + - nodes/grace/307/StructureOptimization/plots.csv + params: + - grace_307_StructureOptimization + grace_308_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_308_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_308/node-meta.json + metrics: + - nodes/grace/308/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/308/StructureOptimization/frames.traj + - nodes/grace/308/StructureOptimization/plots.csv + params: + - grace_308_StructureOptimization + grace_309_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_309_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_309/node-meta.json + metrics: + - nodes/grace/309/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/309/StructureOptimization/frames.traj + - nodes/grace/309/StructureOptimization/plots.csv + params: + - grace_309_StructureOptimization + grace_30_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_30_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_36/node-meta.json + metrics: + - nodes/grace/30/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/30/StructureOptimization/frames.traj + - nodes/grace/30/StructureOptimization/plots.csv + params: + - grace_30_StructureOptimization + grace_310_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_310_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_310/node-meta.json + metrics: + - nodes/grace/310/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/310/StructureOptimization/frames.traj + - nodes/grace/310/StructureOptimization/plots.csv + params: + - grace_310_StructureOptimization + grace_311_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_311_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_311/node-meta.json + metrics: + - nodes/grace/311/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/311/StructureOptimization/frames.traj + - nodes/grace/311/StructureOptimization/plots.csv + params: + - grace_311_StructureOptimization + grace_312_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_312_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_313/node-meta.json + metrics: + - nodes/grace/312/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/312/StructureOptimization/frames.traj + - nodes/grace/312/StructureOptimization/plots.csv + params: + - grace_312_StructureOptimization + grace_313_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_313_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_312/node-meta.json + metrics: + - nodes/grace/313/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/313/StructureOptimization/frames.traj + - nodes/grace/313/StructureOptimization/plots.csv + params: + - grace_313_StructureOptimization + grace_314_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_314_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_314/node-meta.json + metrics: + - nodes/grace/314/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/314/StructureOptimization/frames.traj + - nodes/grace/314/StructureOptimization/plots.csv + params: + - grace_314_StructureOptimization + grace_315_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_315_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_315/node-meta.json + metrics: + - nodes/grace/315/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/315/StructureOptimization/frames.traj + - nodes/grace/315/StructureOptimization/plots.csv + params: + - grace_315_StructureOptimization + grace_316_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_316_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_316/node-meta.json + metrics: + - nodes/grace/316/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/316/StructureOptimization/frames.traj + - nodes/grace/316/StructureOptimization/plots.csv + params: + - grace_316_StructureOptimization + grace_317_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_317_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_317/node-meta.json + metrics: + - nodes/grace/317/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/317/StructureOptimization/frames.traj + - nodes/grace/317/StructureOptimization/plots.csv + params: + - grace_317_StructureOptimization + grace_318_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_318_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_318/node-meta.json + metrics: + - nodes/grace/318/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/318/StructureOptimization/frames.traj + - nodes/grace/318/StructureOptimization/plots.csv + params: + - grace_318_StructureOptimization + grace_319_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_319_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_319/node-meta.json + metrics: + - nodes/grace/319/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/319/StructureOptimization/frames.traj + - nodes/grace/319/StructureOptimization/plots.csv + params: + - grace_319_StructureOptimization + grace_31_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_31_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_55/node-meta.json + metrics: + - nodes/grace/31/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/31/StructureOptimization/frames.traj + - nodes/grace/31/StructureOptimization/plots.csv + params: + - grace_31_StructureOptimization + grace_320_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_320_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_320/node-meta.json + metrics: + - nodes/grace/320/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/320/StructureOptimization/frames.traj + - nodes/grace/320/StructureOptimization/plots.csv + params: + - grace_320_StructureOptimization + grace_321_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_321_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_321/node-meta.json + metrics: + - nodes/grace/321/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/321/StructureOptimization/frames.traj + - nodes/grace/321/StructureOptimization/plots.csv + params: + - grace_321_StructureOptimization + grace_322_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_322_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_322/node-meta.json + metrics: + - nodes/grace/322/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/322/StructureOptimization/frames.traj + - nodes/grace/322/StructureOptimization/plots.csv + params: + - grace_322_StructureOptimization + grace_323_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_323_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_327/node-meta.json + metrics: + - nodes/grace/323/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/323/StructureOptimization/frames.traj + - nodes/grace/323/StructureOptimization/plots.csv + params: + - grace_323_StructureOptimization + grace_324_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_324_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_323/node-meta.json + metrics: + - nodes/grace/324/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/324/StructureOptimization/frames.traj + - nodes/grace/324/StructureOptimization/plots.csv + params: + - grace_324_StructureOptimization + grace_325_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_325_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_324/node-meta.json + metrics: + - nodes/grace/325/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/325/StructureOptimization/frames.traj + - nodes/grace/325/StructureOptimization/plots.csv + params: + - grace_325_StructureOptimization + grace_326_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_326_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_325/node-meta.json + metrics: + - nodes/grace/326/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/326/StructureOptimization/frames.traj + - nodes/grace/326/StructureOptimization/plots.csv + params: + - grace_326_StructureOptimization + grace_327_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_327_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_326/node-meta.json + metrics: + - nodes/grace/327/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/327/StructureOptimization/frames.traj + - nodes/grace/327/StructureOptimization/plots.csv + params: + - grace_327_StructureOptimization + grace_328_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_328_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_328/node-meta.json + metrics: + - nodes/grace/328/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/328/StructureOptimization/frames.traj + - nodes/grace/328/StructureOptimization/plots.csv + params: + - grace_328_StructureOptimization + grace_329_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_329_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_329/node-meta.json + metrics: + - nodes/grace/329/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/329/StructureOptimization/frames.traj + - nodes/grace/329/StructureOptimization/plots.csv + params: + - grace_329_StructureOptimization + grace_32_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_32_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_165/node-meta.json + metrics: + - nodes/grace/32/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/32/StructureOptimization/frames.traj + - nodes/grace/32/StructureOptimization/plots.csv + params: + - grace_32_StructureOptimization + grace_330_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_330_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_330/node-meta.json + metrics: + - nodes/grace/330/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/330/StructureOptimization/frames.traj + - nodes/grace/330/StructureOptimization/plots.csv + params: + - grace_330_StructureOptimization + grace_331_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_331_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_331/node-meta.json + metrics: + - nodes/grace/331/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/331/StructureOptimization/frames.traj + - nodes/grace/331/StructureOptimization/plots.csv + params: + - grace_331_StructureOptimization + grace_332_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_332_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_332/node-meta.json + metrics: + - nodes/grace/332/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/332/StructureOptimization/frames.traj + - nodes/grace/332/StructureOptimization/plots.csv + params: + - grace_332_StructureOptimization + grace_333_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_333_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_333/node-meta.json + metrics: + - nodes/grace/333/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/333/StructureOptimization/frames.traj + - nodes/grace/333/StructureOptimization/plots.csv + params: + - grace_333_StructureOptimization + grace_334_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_334_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_335/node-meta.json + metrics: + - nodes/grace/334/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/334/StructureOptimization/frames.traj + - nodes/grace/334/StructureOptimization/plots.csv + params: + - grace_334_StructureOptimization + grace_335_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_335_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_334/node-meta.json + metrics: + - nodes/grace/335/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/335/StructureOptimization/frames.traj + - nodes/grace/335/StructureOptimization/plots.csv + params: + - grace_335_StructureOptimization + grace_336_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_336_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_336/node-meta.json + metrics: + - nodes/grace/336/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/336/StructureOptimization/frames.traj + - nodes/grace/336/StructureOptimization/plots.csv + params: + - grace_336_StructureOptimization + grace_337_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_337_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_337/node-meta.json + metrics: + - nodes/grace/337/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/337/StructureOptimization/frames.traj + - nodes/grace/337/StructureOptimization/plots.csv + params: + - grace_337_StructureOptimization + grace_338_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_338_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_338/node-meta.json + metrics: + - nodes/grace/338/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/338/StructureOptimization/frames.traj + - nodes/grace/338/StructureOptimization/plots.csv + params: + - grace_338_StructureOptimization + grace_339_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_339_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_339/node-meta.json + metrics: + - nodes/grace/339/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/339/StructureOptimization/frames.traj + - nodes/grace/339/StructureOptimization/plots.csv + params: + - grace_339_StructureOptimization + grace_33_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_33_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_68/node-meta.json + metrics: + - nodes/grace/33/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/33/StructureOptimization/frames.traj + - nodes/grace/33/StructureOptimization/plots.csv + params: + - grace_33_StructureOptimization + grace_340_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_340_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_340/node-meta.json + metrics: + - nodes/grace/340/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/340/StructureOptimization/frames.traj + - nodes/grace/340/StructureOptimization/plots.csv + params: + - grace_340_StructureOptimization + grace_341_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_341_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_341/node-meta.json + metrics: + - nodes/grace/341/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/341/StructureOptimization/frames.traj + - nodes/grace/341/StructureOptimization/plots.csv + params: + - grace_341_StructureOptimization + grace_342_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_342_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_342/node-meta.json + metrics: + - nodes/grace/342/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/342/StructureOptimization/frames.traj + - nodes/grace/342/StructureOptimization/plots.csv + params: + - grace_342_StructureOptimization + grace_343_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_343_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_343/node-meta.json + metrics: + - nodes/grace/343/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/343/StructureOptimization/frames.traj + - nodes/grace/343/StructureOptimization/plots.csv + params: + - grace_343_StructureOptimization + grace_344_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_344_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_344/node-meta.json + metrics: + - nodes/grace/344/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/344/StructureOptimization/frames.traj + - nodes/grace/344/StructureOptimization/plots.csv + params: + - grace_344_StructureOptimization + grace_345_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_345_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_345/node-meta.json + metrics: + - nodes/grace/345/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/345/StructureOptimization/frames.traj + - nodes/grace/345/StructureOptimization/plots.csv + params: + - grace_345_StructureOptimization + grace_346_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_346_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_346/node-meta.json + metrics: + - nodes/grace/346/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/346/StructureOptimization/frames.traj + - nodes/grace/346/StructureOptimization/plots.csv + params: + - grace_346_StructureOptimization + grace_347_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_347_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_347/node-meta.json + metrics: + - nodes/grace/347/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/347/StructureOptimization/frames.traj + - nodes/grace/347/StructureOptimization/plots.csv + params: + - grace_347_StructureOptimization + grace_348_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_348_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_348/node-meta.json + metrics: + - nodes/grace/348/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/348/StructureOptimization/frames.traj + - nodes/grace/348/StructureOptimization/plots.csv + params: + - grace_348_StructureOptimization + grace_349_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_349_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_349/node-meta.json + metrics: + - nodes/grace/349/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/349/StructureOptimization/frames.traj + - nodes/grace/349/StructureOptimization/plots.csv + params: + - grace_349_StructureOptimization + grace_34_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_34_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_30/node-meta.json + metrics: + - nodes/grace/34/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/34/StructureOptimization/frames.traj + - nodes/grace/34/StructureOptimization/plots.csv + params: + - grace_34_StructureOptimization + grace_350_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_350_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_350/node-meta.json + metrics: + - nodes/grace/350/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/350/StructureOptimization/frames.traj + - nodes/grace/350/StructureOptimization/plots.csv + params: + - grace_350_StructureOptimization + grace_351_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_351_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_351/node-meta.json + metrics: + - nodes/grace/351/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/351/StructureOptimization/frames.traj + - nodes/grace/351/StructureOptimization/plots.csv + params: + - grace_351_StructureOptimization + grace_352_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_352_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_352/node-meta.json + metrics: + - nodes/grace/352/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/352/StructureOptimization/frames.traj + - nodes/grace/352/StructureOptimization/plots.csv + params: + - grace_352_StructureOptimization + grace_353_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_353_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_354/node-meta.json + metrics: + - nodes/grace/353/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/353/StructureOptimization/frames.traj + - nodes/grace/353/StructureOptimization/plots.csv + params: + - grace_353_StructureOptimization + grace_354_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_354_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_353/node-meta.json + metrics: + - nodes/grace/354/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/354/StructureOptimization/frames.traj + - nodes/grace/354/StructureOptimization/plots.csv + params: + - grace_354_StructureOptimization + grace_355_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_355_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_355/node-meta.json + metrics: + - nodes/grace/355/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/355/StructureOptimization/frames.traj + - nodes/grace/355/StructureOptimization/plots.csv + params: + - grace_355_StructureOptimization + grace_356_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_356_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_356/node-meta.json + metrics: + - nodes/grace/356/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/356/StructureOptimization/frames.traj + - nodes/grace/356/StructureOptimization/plots.csv + params: + - grace_356_StructureOptimization + grace_357_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_357_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_358/node-meta.json + metrics: + - nodes/grace/357/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/357/StructureOptimization/frames.traj + - nodes/grace/357/StructureOptimization/plots.csv + params: + - grace_357_StructureOptimization + grace_358_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_358_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_357/node-meta.json + metrics: + - nodes/grace/358/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/358/StructureOptimization/frames.traj + - nodes/grace/358/StructureOptimization/plots.csv + params: + - grace_358_StructureOptimization + grace_359_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_359_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_359/node-meta.json + metrics: + - nodes/grace/359/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/359/StructureOptimization/frames.traj + - nodes/grace/359/StructureOptimization/plots.csv + params: + - grace_359_StructureOptimization + grace_35_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_35_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_67/node-meta.json + metrics: + - nodes/grace/35/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/35/StructureOptimization/frames.traj + - nodes/grace/35/StructureOptimization/plots.csv + params: + - grace_35_StructureOptimization + grace_360_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_360_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_360/node-meta.json + metrics: + - nodes/grace/360/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/360/StructureOptimization/frames.traj + - nodes/grace/360/StructureOptimization/plots.csv + params: + - grace_360_StructureOptimization + grace_361_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_361_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_361/node-meta.json + metrics: + - nodes/grace/361/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/361/StructureOptimization/frames.traj + - nodes/grace/361/StructureOptimization/plots.csv + params: + - grace_361_StructureOptimization + grace_362_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_362_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_362/node-meta.json + metrics: + - nodes/grace/362/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/362/StructureOptimization/frames.traj + - nodes/grace/362/StructureOptimization/plots.csv + params: + - grace_362_StructureOptimization + grace_363_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_363_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_363/node-meta.json + metrics: + - nodes/grace/363/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/363/StructureOptimization/frames.traj + - nodes/grace/363/StructureOptimization/plots.csv + params: + - grace_363_StructureOptimization + grace_364_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_364_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_364/node-meta.json + metrics: + - nodes/grace/364/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/364/StructureOptimization/frames.traj + - nodes/grace/364/StructureOptimization/plots.csv + params: + - grace_364_StructureOptimization + grace_365_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_365_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_365/node-meta.json + metrics: + - nodes/grace/365/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/365/StructureOptimization/frames.traj + - nodes/grace/365/StructureOptimization/plots.csv + params: + - grace_365_StructureOptimization + grace_366_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_366_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_366/node-meta.json + metrics: + - nodes/grace/366/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/366/StructureOptimization/frames.traj + - nodes/grace/366/StructureOptimization/plots.csv + params: + - grace_366_StructureOptimization + grace_367_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_367_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_367/node-meta.json + metrics: + - nodes/grace/367/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/367/StructureOptimization/frames.traj + - nodes/grace/367/StructureOptimization/plots.csv + params: + - grace_367_StructureOptimization + grace_368_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_368_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_368/node-meta.json + metrics: + - nodes/grace/368/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/368/StructureOptimization/frames.traj + - nodes/grace/368/StructureOptimization/plots.csv + params: + - grace_368_StructureOptimization + grace_369_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_369_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_369/node-meta.json + metrics: + - nodes/grace/369/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/369/StructureOptimization/frames.traj + - nodes/grace/369/StructureOptimization/plots.csv + params: + - grace_369_StructureOptimization + grace_36_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_36_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_28/node-meta.json + metrics: + - nodes/grace/36/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/36/StructureOptimization/frames.traj + - nodes/grace/36/StructureOptimization/plots.csv + params: + - grace_36_StructureOptimization + grace_370_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_370_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_371/node-meta.json + metrics: + - nodes/grace/370/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/370/StructureOptimization/frames.traj + - nodes/grace/370/StructureOptimization/plots.csv + params: + - grace_370_StructureOptimization + grace_371_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_371_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_370/node-meta.json + metrics: + - nodes/grace/371/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/371/StructureOptimization/frames.traj + - nodes/grace/371/StructureOptimization/plots.csv + params: + - grace_371_StructureOptimization + grace_372_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_372_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_372/node-meta.json + metrics: + - nodes/grace/372/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/372/StructureOptimization/frames.traj + - nodes/grace/372/StructureOptimization/plots.csv + params: + - grace_372_StructureOptimization + grace_373_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_373_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_375/node-meta.json + metrics: + - nodes/grace/373/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/373/StructureOptimization/frames.traj + - nodes/grace/373/StructureOptimization/plots.csv + params: + - grace_373_StructureOptimization + grace_374_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_374_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_373/node-meta.json + metrics: + - nodes/grace/374/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/374/StructureOptimization/frames.traj + - nodes/grace/374/StructureOptimization/plots.csv + params: + - grace_374_StructureOptimization + grace_375_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_375_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_374/node-meta.json + metrics: + - nodes/grace/375/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/375/StructureOptimization/frames.traj + - nodes/grace/375/StructureOptimization/plots.csv + params: + - grace_375_StructureOptimization + grace_376_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_376_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_378/node-meta.json + metrics: + - nodes/grace/376/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/376/StructureOptimization/frames.traj + - nodes/grace/376/StructureOptimization/plots.csv + params: + - grace_376_StructureOptimization + grace_377_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_377_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_376/node-meta.json + metrics: + - nodes/grace/377/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/377/StructureOptimization/frames.traj + - nodes/grace/377/StructureOptimization/plots.csv + params: + - grace_377_StructureOptimization + grace_378_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_378_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_377/node-meta.json + metrics: + - nodes/grace/378/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/378/StructureOptimization/frames.traj + - nodes/grace/378/StructureOptimization/plots.csv + params: + - grace_378_StructureOptimization + grace_379_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_379_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_379/node-meta.json + metrics: + - nodes/grace/379/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/379/StructureOptimization/frames.traj + - nodes/grace/379/StructureOptimization/plots.csv + params: + - grace_379_StructureOptimization + grace_37_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_37_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_29/node-meta.json + metrics: + - nodes/grace/37/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/37/StructureOptimization/frames.traj + - nodes/grace/37/StructureOptimization/plots.csv + params: + - grace_37_StructureOptimization + grace_380_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_380_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_380/node-meta.json + metrics: + - nodes/grace/380/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/380/StructureOptimization/frames.traj + - nodes/grace/380/StructureOptimization/plots.csv + params: + - grace_380_StructureOptimization + grace_381_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_381_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_381/node-meta.json + metrics: + - nodes/grace/381/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/381/StructureOptimization/frames.traj + - nodes/grace/381/StructureOptimization/plots.csv + params: + - grace_381_StructureOptimization + grace_382_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_382_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_382/node-meta.json + metrics: + - nodes/grace/382/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/382/StructureOptimization/frames.traj + - nodes/grace/382/StructureOptimization/plots.csv + params: + - grace_382_StructureOptimization + grace_383_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_383_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_383/node-meta.json + metrics: + - nodes/grace/383/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/383/StructureOptimization/frames.traj + - nodes/grace/383/StructureOptimization/plots.csv + params: + - grace_383_StructureOptimization + grace_384_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_384_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_384/node-meta.json + metrics: + - nodes/grace/384/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/384/StructureOptimization/frames.traj + - nodes/grace/384/StructureOptimization/plots.csv + params: + - grace_384_StructureOptimization + grace_385_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_385_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_385/node-meta.json + metrics: + - nodes/grace/385/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/385/StructureOptimization/frames.traj + - nodes/grace/385/StructureOptimization/plots.csv + params: + - grace_385_StructureOptimization + grace_386_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_386_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_386/node-meta.json + metrics: + - nodes/grace/386/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/386/StructureOptimization/frames.traj + - nodes/grace/386/StructureOptimization/plots.csv + params: + - grace_386_StructureOptimization + grace_387_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_387_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_387/node-meta.json + metrics: + - nodes/grace/387/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/387/StructureOptimization/frames.traj + - nodes/grace/387/StructureOptimization/plots.csv + params: + - grace_387_StructureOptimization + grace_388_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_388_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_388/node-meta.json + metrics: + - nodes/grace/388/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/388/StructureOptimization/frames.traj + - nodes/grace/388/StructureOptimization/plots.csv + params: + - grace_388_StructureOptimization + grace_389_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_389_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_389/node-meta.json + metrics: + - nodes/grace/389/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/389/StructureOptimization/frames.traj + - nodes/grace/389/StructureOptimization/plots.csv + params: + - grace_389_StructureOptimization + grace_38_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_38_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_31/node-meta.json + metrics: + - nodes/grace/38/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/38/StructureOptimization/frames.traj + - nodes/grace/38/StructureOptimization/plots.csv + params: + - grace_38_StructureOptimization + grace_390_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_390_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_390/node-meta.json + metrics: + - nodes/grace/390/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/390/StructureOptimization/frames.traj + - nodes/grace/390/StructureOptimization/plots.csv + params: + - grace_390_StructureOptimization + grace_391_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_391_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_391/node-meta.json + metrics: + - nodes/grace/391/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/391/StructureOptimization/frames.traj + - nodes/grace/391/StructureOptimization/plots.csv + params: + - grace_391_StructureOptimization + grace_392_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_392_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_392/node-meta.json + metrics: + - nodes/grace/392/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/392/StructureOptimization/frames.traj + - nodes/grace/392/StructureOptimization/plots.csv + params: + - grace_392_StructureOptimization + grace_393_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_393_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_393/node-meta.json + metrics: + - nodes/grace/393/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/393/StructureOptimization/frames.traj + - nodes/grace/393/StructureOptimization/plots.csv + params: + - grace_393_StructureOptimization + grace_394_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_394_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_394/node-meta.json + metrics: + - nodes/grace/394/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/394/StructureOptimization/frames.traj + - nodes/grace/394/StructureOptimization/plots.csv + params: + - grace_394_StructureOptimization + grace_395_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_395_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_395/node-meta.json + metrics: + - nodes/grace/395/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/395/StructureOptimization/frames.traj + - nodes/grace/395/StructureOptimization/plots.csv + params: + - grace_395_StructureOptimization + grace_396_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_396_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_396/node-meta.json + metrics: + - nodes/grace/396/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/396/StructureOptimization/frames.traj + - nodes/grace/396/StructureOptimization/plots.csv + params: + - grace_396_StructureOptimization + grace_397_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_397_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_398/node-meta.json + metrics: + - nodes/grace/397/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/397/StructureOptimization/frames.traj + - nodes/grace/397/StructureOptimization/plots.csv + params: + - grace_397_StructureOptimization + grace_398_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_398_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_397/node-meta.json + metrics: + - nodes/grace/398/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/398/StructureOptimization/frames.traj + - nodes/grace/398/StructureOptimization/plots.csv + params: + - grace_398_StructureOptimization + grace_399_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_399_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_399/node-meta.json + metrics: + - nodes/grace/399/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/399/StructureOptimization/frames.traj + - nodes/grace/399/StructureOptimization/plots.csv + params: + - grace_399_StructureOptimization + grace_39_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_39_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_34/node-meta.json + metrics: + - nodes/grace/39/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/39/StructureOptimization/frames.traj + - nodes/grace/39/StructureOptimization/plots.csv + params: + - grace_39_StructureOptimization + grace_3_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_3_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_2/node-meta.json + metrics: + - nodes/grace/3/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/3/StructureOptimization/frames.traj + - nodes/grace/3/StructureOptimization/plots.csv + params: + - grace_3_StructureOptimization + grace_400_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_400_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_400/node-meta.json + metrics: + - nodes/grace/400/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/400/StructureOptimization/frames.traj + - nodes/grace/400/StructureOptimization/plots.csv + params: + - grace_400_StructureOptimization + grace_401_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_401_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_401/node-meta.json + metrics: + - nodes/grace/401/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/401/StructureOptimization/frames.traj + - nodes/grace/401/StructureOptimization/plots.csv + params: + - grace_401_StructureOptimization + grace_402_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_402_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_402/node-meta.json + metrics: + - nodes/grace/402/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/402/StructureOptimization/frames.traj + - nodes/grace/402/StructureOptimization/plots.csv + params: + - grace_402_StructureOptimization + grace_403_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_403_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_403/node-meta.json + metrics: + - nodes/grace/403/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/403/StructureOptimization/frames.traj + - nodes/grace/403/StructureOptimization/plots.csv + params: + - grace_403_StructureOptimization + grace_404_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_404_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_405/node-meta.json + metrics: + - nodes/grace/404/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/404/StructureOptimization/frames.traj + - nodes/grace/404/StructureOptimization/plots.csv + params: + - grace_404_StructureOptimization + grace_405_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_405_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_404/node-meta.json + metrics: + - nodes/grace/405/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/405/StructureOptimization/frames.traj + - nodes/grace/405/StructureOptimization/plots.csv + params: + - grace_405_StructureOptimization + grace_406_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_406_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_406/node-meta.json + metrics: + - nodes/grace/406/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/406/StructureOptimization/frames.traj + - nodes/grace/406/StructureOptimization/plots.csv + params: + - grace_406_StructureOptimization + grace_407_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_407_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_407/node-meta.json + metrics: + - nodes/grace/407/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/407/StructureOptimization/frames.traj + - nodes/grace/407/StructureOptimization/plots.csv + params: + - grace_407_StructureOptimization + grace_408_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_408_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_408/node-meta.json + metrics: + - nodes/grace/408/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/408/StructureOptimization/frames.traj + - nodes/grace/408/StructureOptimization/plots.csv + params: + - grace_408_StructureOptimization + grace_409_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_409_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_409/node-meta.json + metrics: + - nodes/grace/409/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/409/StructureOptimization/frames.traj + - nodes/grace/409/StructureOptimization/plots.csv + params: + - grace_409_StructureOptimization + grace_40_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_40_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_27/node-meta.json + metrics: + - nodes/grace/40/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/40/StructureOptimization/frames.traj + - nodes/grace/40/StructureOptimization/plots.csv + params: + - grace_40_StructureOptimization + grace_410_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_410_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_410/node-meta.json + metrics: + - nodes/grace/410/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/410/StructureOptimization/frames.traj + - nodes/grace/410/StructureOptimization/plots.csv + params: + - grace_410_StructureOptimization + grace_411_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_411_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_412/node-meta.json + metrics: + - nodes/grace/411/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/411/StructureOptimization/frames.traj + - nodes/grace/411/StructureOptimization/plots.csv + params: + - grace_411_StructureOptimization + grace_412_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_412_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_411/node-meta.json + metrics: + - nodes/grace/412/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/412/StructureOptimization/frames.traj + - nodes/grace/412/StructureOptimization/plots.csv + params: + - grace_412_StructureOptimization + grace_413_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_413_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_413/node-meta.json + metrics: + - nodes/grace/413/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/413/StructureOptimization/frames.traj + - nodes/grace/413/StructureOptimization/plots.csv + params: + - grace_413_StructureOptimization + grace_414_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_414_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_414/node-meta.json + metrics: + - nodes/grace/414/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/414/StructureOptimization/frames.traj + - nodes/grace/414/StructureOptimization/plots.csv + params: + - grace_414_StructureOptimization + grace_415_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_415_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_415/node-meta.json + metrics: + - nodes/grace/415/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/415/StructureOptimization/frames.traj + - nodes/grace/415/StructureOptimization/plots.csv + params: + - grace_415_StructureOptimization + grace_416_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_416_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_417/node-meta.json + metrics: + - nodes/grace/416/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/416/StructureOptimization/frames.traj + - nodes/grace/416/StructureOptimization/plots.csv + params: + - grace_416_StructureOptimization + grace_417_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_417_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_416/node-meta.json + metrics: + - nodes/grace/417/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/417/StructureOptimization/frames.traj + - nodes/grace/417/StructureOptimization/plots.csv + params: + - grace_417_StructureOptimization + grace_418_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_418_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_418/node-meta.json + metrics: + - nodes/grace/418/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/418/StructureOptimization/frames.traj + - nodes/grace/418/StructureOptimization/plots.csv + params: + - grace_418_StructureOptimization + grace_419_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_419_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_420/node-meta.json + metrics: + - nodes/grace/419/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/419/StructureOptimization/frames.traj + - nodes/grace/419/StructureOptimization/plots.csv + params: + - grace_419_StructureOptimization + grace_41_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_41_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_35/node-meta.json + metrics: + - nodes/grace/41/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/41/StructureOptimization/frames.traj + - nodes/grace/41/StructureOptimization/plots.csv + params: + - grace_41_StructureOptimization + grace_420_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_420_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_419/node-meta.json + metrics: + - nodes/grace/420/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/420/StructureOptimization/frames.traj + - nodes/grace/420/StructureOptimization/plots.csv + params: + - grace_420_StructureOptimization + grace_421_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_421_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_421/node-meta.json + metrics: + - nodes/grace/421/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/421/StructureOptimization/frames.traj + - nodes/grace/421/StructureOptimization/plots.csv + params: + - grace_421_StructureOptimization + grace_422_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_422_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_422/node-meta.json + metrics: + - nodes/grace/422/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/422/StructureOptimization/frames.traj + - nodes/grace/422/StructureOptimization/plots.csv + params: + - grace_422_StructureOptimization + grace_423_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_423_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_424/node-meta.json + metrics: + - nodes/grace/423/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/423/StructureOptimization/frames.traj + - nodes/grace/423/StructureOptimization/plots.csv + params: + - grace_423_StructureOptimization + grace_424_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_424_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_423/node-meta.json + metrics: + - nodes/grace/424/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/424/StructureOptimization/frames.traj + - nodes/grace/424/StructureOptimization/plots.csv + params: + - grace_424_StructureOptimization + grace_425_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_425_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_425/node-meta.json + metrics: + - nodes/grace/425/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/425/StructureOptimization/frames.traj + - nodes/grace/425/StructureOptimization/plots.csv + params: + - grace_425_StructureOptimization + grace_426_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_426_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_426/node-meta.json + metrics: + - nodes/grace/426/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/426/StructureOptimization/frames.traj + - nodes/grace/426/StructureOptimization/plots.csv + params: + - grace_426_StructureOptimization + grace_427_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_427_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_427/node-meta.json + metrics: + - nodes/grace/427/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/427/StructureOptimization/frames.traj + - nodes/grace/427/StructureOptimization/plots.csv + params: + - grace_427_StructureOptimization + grace_428_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_428_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_429/node-meta.json + metrics: + - nodes/grace/428/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/428/StructureOptimization/frames.traj + - nodes/grace/428/StructureOptimization/plots.csv + params: + - grace_428_StructureOptimization + grace_429_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_429_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_428/node-meta.json + metrics: + - nodes/grace/429/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/429/StructureOptimization/frames.traj + - nodes/grace/429/StructureOptimization/plots.csv + params: + - grace_429_StructureOptimization + grace_42_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_42_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_49/node-meta.json + metrics: + - nodes/grace/42/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/42/StructureOptimization/frames.traj + - nodes/grace/42/StructureOptimization/plots.csv + params: + - grace_42_StructureOptimization + grace_430_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_430_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_430/node-meta.json + metrics: + - nodes/grace/430/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/430/StructureOptimization/frames.traj + - nodes/grace/430/StructureOptimization/plots.csv + params: + - grace_430_StructureOptimization + grace_431_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_431_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_431/node-meta.json + metrics: + - nodes/grace/431/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/431/StructureOptimization/frames.traj + - nodes/grace/431/StructureOptimization/plots.csv + params: + - grace_431_StructureOptimization + grace_432_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_432_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_432/node-meta.json + metrics: + - nodes/grace/432/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/432/StructureOptimization/frames.traj + - nodes/grace/432/StructureOptimization/plots.csv + params: + - grace_432_StructureOptimization + grace_433_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_433_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_434/node-meta.json + metrics: + - nodes/grace/433/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/433/StructureOptimization/frames.traj + - nodes/grace/433/StructureOptimization/plots.csv + params: + - grace_433_StructureOptimization + grace_434_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_434_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_433/node-meta.json + metrics: + - nodes/grace/434/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/434/StructureOptimization/frames.traj + - nodes/grace/434/StructureOptimization/plots.csv + params: + - grace_434_StructureOptimization + grace_435_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_435_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_435/node-meta.json + metrics: + - nodes/grace/435/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/435/StructureOptimization/frames.traj + - nodes/grace/435/StructureOptimization/plots.csv + params: + - grace_435_StructureOptimization + grace_436_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_436_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_436/node-meta.json + metrics: + - nodes/grace/436/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/436/StructureOptimization/frames.traj + - nodes/grace/436/StructureOptimization/plots.csv + params: + - grace_436_StructureOptimization + grace_437_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_437_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_437/node-meta.json + metrics: + - nodes/grace/437/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/437/StructureOptimization/frames.traj + - nodes/grace/437/StructureOptimization/plots.csv + params: + - grace_437_StructureOptimization + grace_438_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_438_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_440/node-meta.json + metrics: + - nodes/grace/438/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/438/StructureOptimization/frames.traj + - nodes/grace/438/StructureOptimization/plots.csv + params: + - grace_438_StructureOptimization + grace_439_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_439_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_438/node-meta.json + metrics: + - nodes/grace/439/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/439/StructureOptimization/frames.traj + - nodes/grace/439/StructureOptimization/plots.csv + params: + - grace_439_StructureOptimization + grace_43_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_43_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_66/node-meta.json + metrics: + - nodes/grace/43/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/43/StructureOptimization/frames.traj + - nodes/grace/43/StructureOptimization/plots.csv + params: + - grace_43_StructureOptimization + grace_440_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_440_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_439/node-meta.json + metrics: + - nodes/grace/440/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/440/StructureOptimization/frames.traj + - nodes/grace/440/StructureOptimization/plots.csv + params: + - grace_440_StructureOptimization + grace_441_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_441_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_441/node-meta.json + metrics: + - nodes/grace/441/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/441/StructureOptimization/frames.traj + - nodes/grace/441/StructureOptimization/plots.csv + params: + - grace_441_StructureOptimization + grace_442_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_442_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_442/node-meta.json + metrics: + - nodes/grace/442/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/442/StructureOptimization/frames.traj + - nodes/grace/442/StructureOptimization/plots.csv + params: + - grace_442_StructureOptimization + grace_443_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_443_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_443/node-meta.json + metrics: + - nodes/grace/443/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/443/StructureOptimization/frames.traj + - nodes/grace/443/StructureOptimization/plots.csv + params: + - grace_443_StructureOptimization + grace_444_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_444_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_444/node-meta.json + metrics: + - nodes/grace/444/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/444/StructureOptimization/frames.traj + - nodes/grace/444/StructureOptimization/plots.csv + params: + - grace_444_StructureOptimization + grace_445_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_445_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_445/node-meta.json + metrics: + - nodes/grace/445/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/445/StructureOptimization/frames.traj + - nodes/grace/445/StructureOptimization/plots.csv + params: + - grace_445_StructureOptimization + grace_446_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_446_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_446/node-meta.json + metrics: + - nodes/grace/446/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/446/StructureOptimization/frames.traj + - nodes/grace/446/StructureOptimization/plots.csv + params: + - grace_446_StructureOptimization + grace_447_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_447_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_447/node-meta.json + metrics: + - nodes/grace/447/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/447/StructureOptimization/frames.traj + - nodes/grace/447/StructureOptimization/plots.csv + params: + - grace_447_StructureOptimization + grace_448_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_448_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_448/node-meta.json + metrics: + - nodes/grace/448/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/448/StructureOptimization/frames.traj + - nodes/grace/448/StructureOptimization/plots.csv + params: + - grace_448_StructureOptimization + grace_449_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_449_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_449/node-meta.json + metrics: + - nodes/grace/449/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/449/StructureOptimization/frames.traj + - nodes/grace/449/StructureOptimization/plots.csv + params: + - grace_449_StructureOptimization + grace_44_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_44_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_40/node-meta.json + metrics: + - nodes/grace/44/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/44/StructureOptimization/frames.traj + - nodes/grace/44/StructureOptimization/plots.csv + params: + - grace_44_StructureOptimization + grace_450_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_450_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_450/node-meta.json + metrics: + - nodes/grace/450/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/450/StructureOptimization/frames.traj + - nodes/grace/450/StructureOptimization/plots.csv + params: + - grace_450_StructureOptimization + grace_451_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_451_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_451/node-meta.json + metrics: + - nodes/grace/451/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/451/StructureOptimization/frames.traj + - nodes/grace/451/StructureOptimization/plots.csv + params: + - grace_451_StructureOptimization + grace_452_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_452_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_452/node-meta.json + metrics: + - nodes/grace/452/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/452/StructureOptimization/frames.traj + - nodes/grace/452/StructureOptimization/plots.csv + params: + - grace_452_StructureOptimization + grace_453_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_453_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_453/node-meta.json + metrics: + - nodes/grace/453/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/453/StructureOptimization/frames.traj + - nodes/grace/453/StructureOptimization/plots.csv + params: + - grace_453_StructureOptimization + grace_454_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_454_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_454/node-meta.json + metrics: + - nodes/grace/454/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/454/StructureOptimization/frames.traj + - nodes/grace/454/StructureOptimization/plots.csv + params: + - grace_454_StructureOptimization + grace_455_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_455_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_455/node-meta.json + metrics: + - nodes/grace/455/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/455/StructureOptimization/frames.traj + - nodes/grace/455/StructureOptimization/plots.csv + params: + - grace_455_StructureOptimization + grace_456_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_456_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_456/node-meta.json + metrics: + - nodes/grace/456/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/456/StructureOptimization/frames.traj + - nodes/grace/456/StructureOptimization/plots.csv + params: + - grace_456_StructureOptimization + grace_457_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_457_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_457/node-meta.json + metrics: + - nodes/grace/457/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/457/StructureOptimization/frames.traj + - nodes/grace/457/StructureOptimization/plots.csv + params: + - grace_457_StructureOptimization + grace_458_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_458_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_458/node-meta.json + metrics: + - nodes/grace/458/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/458/StructureOptimization/frames.traj + - nodes/grace/458/StructureOptimization/plots.csv + params: + - grace_458_StructureOptimization + grace_459_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_459_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_459/node-meta.json + metrics: + - nodes/grace/459/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/459/StructureOptimization/frames.traj + - nodes/grace/459/StructureOptimization/plots.csv + params: + - grace_459_StructureOptimization + grace_45_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_45_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_33/node-meta.json + metrics: + - nodes/grace/45/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/45/StructureOptimization/frames.traj + - nodes/grace/45/StructureOptimization/plots.csv + params: + - grace_45_StructureOptimization + grace_460_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_460_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_460/node-meta.json + metrics: + - nodes/grace/460/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/460/StructureOptimization/frames.traj + - nodes/grace/460/StructureOptimization/plots.csv + params: + - grace_460_StructureOptimization + grace_461_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_461_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_461/node-meta.json + metrics: + - nodes/grace/461/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/461/StructureOptimization/frames.traj + - nodes/grace/461/StructureOptimization/plots.csv + params: + - grace_461_StructureOptimization + grace_462_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_462_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_462/node-meta.json + metrics: + - nodes/grace/462/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/462/StructureOptimization/frames.traj + - nodes/grace/462/StructureOptimization/plots.csv + params: + - grace_462_StructureOptimization + grace_463_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_463_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_463/node-meta.json + metrics: + - nodes/grace/463/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/463/StructureOptimization/frames.traj + - nodes/grace/463/StructureOptimization/plots.csv + params: + - grace_463_StructureOptimization + grace_464_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_464_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_464/node-meta.json + metrics: + - nodes/grace/464/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/464/StructureOptimization/frames.traj + - nodes/grace/464/StructureOptimization/plots.csv + params: + - grace_464_StructureOptimization + grace_465_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_465_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_465/node-meta.json + metrics: + - nodes/grace/465/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/465/StructureOptimization/frames.traj + - nodes/grace/465/StructureOptimization/plots.csv + params: + - grace_465_StructureOptimization + grace_466_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_466_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_466/node-meta.json + metrics: + - nodes/grace/466/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/466/StructureOptimization/frames.traj + - nodes/grace/466/StructureOptimization/plots.csv + params: + - grace_466_StructureOptimization + grace_467_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_467_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_467/node-meta.json + metrics: + - nodes/grace/467/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/467/StructureOptimization/frames.traj + - nodes/grace/467/StructureOptimization/plots.csv + params: + - grace_467_StructureOptimization + grace_468_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_468_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_468/node-meta.json + metrics: + - nodes/grace/468/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/468/StructureOptimization/frames.traj + - nodes/grace/468/StructureOptimization/plots.csv + params: + - grace_468_StructureOptimization + grace_469_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_469_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_469/node-meta.json + metrics: + - nodes/grace/469/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/469/StructureOptimization/frames.traj + - nodes/grace/469/StructureOptimization/plots.csv + params: + - grace_469_StructureOptimization + grace_46_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_46_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_60/node-meta.json + metrics: + - nodes/grace/46/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/46/StructureOptimization/frames.traj + - nodes/grace/46/StructureOptimization/plots.csv + params: + - grace_46_StructureOptimization + grace_470_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_470_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_470/node-meta.json + metrics: + - nodes/grace/470/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/470/StructureOptimization/frames.traj + - nodes/grace/470/StructureOptimization/plots.csv + params: + - grace_470_StructureOptimization + grace_471_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_471_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_472/node-meta.json + metrics: + - nodes/grace/471/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/471/StructureOptimization/frames.traj + - nodes/grace/471/StructureOptimization/plots.csv + params: + - grace_471_StructureOptimization + grace_472_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_472_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_471/node-meta.json + metrics: + - nodes/grace/472/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/472/StructureOptimization/frames.traj + - nodes/grace/472/StructureOptimization/plots.csv + params: + - grace_472_StructureOptimization + grace_473_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_473_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_474/node-meta.json + metrics: + - nodes/grace/473/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/473/StructureOptimization/frames.traj + - nodes/grace/473/StructureOptimization/plots.csv + params: + - grace_473_StructureOptimization + grace_474_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_474_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_473/node-meta.json + metrics: + - nodes/grace/474/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/474/StructureOptimization/frames.traj + - nodes/grace/474/StructureOptimization/plots.csv + params: + - grace_474_StructureOptimization + grace_475_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_475_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_475/node-meta.json + metrics: + - nodes/grace/475/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/475/StructureOptimization/frames.traj + - nodes/grace/475/StructureOptimization/plots.csv + params: + - grace_475_StructureOptimization + grace_476_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_476_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_476/node-meta.json + metrics: + - nodes/grace/476/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/476/StructureOptimization/frames.traj + - nodes/grace/476/StructureOptimization/plots.csv + params: + - grace_476_StructureOptimization + grace_477_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_477_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_477/node-meta.json + metrics: + - nodes/grace/477/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/477/StructureOptimization/frames.traj + - nodes/grace/477/StructureOptimization/plots.csv + params: + - grace_477_StructureOptimization + grace_478_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_478_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_478/node-meta.json + metrics: + - nodes/grace/478/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/478/StructureOptimization/frames.traj + - nodes/grace/478/StructureOptimization/plots.csv + params: + - grace_478_StructureOptimization + grace_479_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_479_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_479/node-meta.json + metrics: + - nodes/grace/479/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/479/StructureOptimization/frames.traj + - nodes/grace/479/StructureOptimization/plots.csv + params: + - grace_479_StructureOptimization + grace_47_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_47_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_87/node-meta.json + metrics: + - nodes/grace/47/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/47/StructureOptimization/frames.traj + - nodes/grace/47/StructureOptimization/plots.csv + params: + - grace_47_StructureOptimization + grace_480_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_480_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_480/node-meta.json + metrics: + - nodes/grace/480/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/480/StructureOptimization/frames.traj + - nodes/grace/480/StructureOptimization/plots.csv + params: + - grace_480_StructureOptimization + grace_481_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_481_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_481/node-meta.json + metrics: + - nodes/grace/481/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/481/StructureOptimization/frames.traj + - nodes/grace/481/StructureOptimization/plots.csv + params: + - grace_481_StructureOptimization + grace_482_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_482_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_482/node-meta.json + metrics: + - nodes/grace/482/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/482/StructureOptimization/frames.traj + - nodes/grace/482/StructureOptimization/plots.csv + params: + - grace_482_StructureOptimization + grace_483_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_483_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_483/node-meta.json + metrics: + - nodes/grace/483/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/483/StructureOptimization/frames.traj + - nodes/grace/483/StructureOptimization/plots.csv + params: + - grace_483_StructureOptimization + grace_484_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_484_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_484/node-meta.json + metrics: + - nodes/grace/484/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/484/StructureOptimization/frames.traj + - nodes/grace/484/StructureOptimization/plots.csv + params: + - grace_484_StructureOptimization + grace_485_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_485_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_485/node-meta.json + metrics: + - nodes/grace/485/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/485/StructureOptimization/frames.traj + - nodes/grace/485/StructureOptimization/plots.csv + params: + - grace_485_StructureOptimization + grace_486_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_486_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_486/node-meta.json + metrics: + - nodes/grace/486/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/486/StructureOptimization/frames.traj + - nodes/grace/486/StructureOptimization/plots.csv + params: + - grace_486_StructureOptimization + grace_487_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_487_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_487/node-meta.json + metrics: + - nodes/grace/487/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/487/StructureOptimization/frames.traj + - nodes/grace/487/StructureOptimization/plots.csv + params: + - grace_487_StructureOptimization + grace_488_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_488_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_488/node-meta.json + metrics: + - nodes/grace/488/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/488/StructureOptimization/frames.traj + - nodes/grace/488/StructureOptimization/plots.csv + params: + - grace_488_StructureOptimization + grace_489_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_489_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_489/node-meta.json + metrics: + - nodes/grace/489/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/489/StructureOptimization/frames.traj + - nodes/grace/489/StructureOptimization/plots.csv + params: + - grace_489_StructureOptimization + grace_48_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_48_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_41/node-meta.json + metrics: + - nodes/grace/48/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/48/StructureOptimization/frames.traj + - nodes/grace/48/StructureOptimization/plots.csv + params: + - grace_48_StructureOptimization + grace_490_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_490_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_490/node-meta.json + metrics: + - nodes/grace/490/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/490/StructureOptimization/frames.traj + - nodes/grace/490/StructureOptimization/plots.csv + params: + - grace_490_StructureOptimization + grace_491_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_491_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_491/node-meta.json + metrics: + - nodes/grace/491/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/491/StructureOptimization/frames.traj + - nodes/grace/491/StructureOptimization/plots.csv + params: + - grace_491_StructureOptimization + grace_492_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_492_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_493/node-meta.json + metrics: + - nodes/grace/492/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/492/StructureOptimization/frames.traj + - nodes/grace/492/StructureOptimization/plots.csv + params: + - grace_492_StructureOptimization + grace_493_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_493_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_492/node-meta.json + metrics: + - nodes/grace/493/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/493/StructureOptimization/frames.traj + - nodes/grace/493/StructureOptimization/plots.csv + params: + - grace_493_StructureOptimization + grace_494_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_494_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_494/node-meta.json + metrics: + - nodes/grace/494/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/494/StructureOptimization/frames.traj + - nodes/grace/494/StructureOptimization/plots.csv + params: + - grace_494_StructureOptimization + grace_495_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_495_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_495/node-meta.json + metrics: + - nodes/grace/495/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/495/StructureOptimization/frames.traj + - nodes/grace/495/StructureOptimization/plots.csv + params: + - grace_495_StructureOptimization + grace_496_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_496_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_496/node-meta.json + metrics: + - nodes/grace/496/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/496/StructureOptimization/frames.traj + - nodes/grace/496/StructureOptimization/plots.csv + params: + - grace_496_StructureOptimization + grace_497_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_497_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_497/node-meta.json + metrics: + - nodes/grace/497/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/497/StructureOptimization/frames.traj + - nodes/grace/497/StructureOptimization/plots.csv + params: + - grace_497_StructureOptimization + grace_498_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_498_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_498/node-meta.json + metrics: + - nodes/grace/498/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/498/StructureOptimization/frames.traj + - nodes/grace/498/StructureOptimization/plots.csv + params: + - grace_498_StructureOptimization + grace_49_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_49_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_39/node-meta.json + metrics: + - nodes/grace/49/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/49/StructureOptimization/frames.traj + - nodes/grace/49/StructureOptimization/plots.csv + params: + - grace_49_StructureOptimization + grace_4_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_4_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_3/node-meta.json + metrics: + - nodes/grace/4/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/4/StructureOptimization/frames.traj + - nodes/grace/4/StructureOptimization/plots.csv + params: + - grace_4_StructureOptimization + grace_50_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_50_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_48/node-meta.json + metrics: + - nodes/grace/50/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/50/StructureOptimization/frames.traj + - nodes/grace/50/StructureOptimization/plots.csv + params: + - grace_50_StructureOptimization + grace_51_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_51_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_44/node-meta.json + metrics: + - nodes/grace/51/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/51/StructureOptimization/frames.traj + - nodes/grace/51/StructureOptimization/plots.csv + params: + - grace_51_StructureOptimization + grace_52_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_52_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_73/node-meta.json + metrics: + - nodes/grace/52/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/52/StructureOptimization/frames.traj + - nodes/grace/52/StructureOptimization/plots.csv + params: + - grace_52_StructureOptimization + grace_53_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_53_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_53/node-meta.json + metrics: + - nodes/grace/53/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/53/StructureOptimization/frames.traj + - nodes/grace/53/StructureOptimization/plots.csv + params: + - grace_53_StructureOptimization + grace_54_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_54_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_42/node-meta.json + metrics: + - nodes/grace/54/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/54/StructureOptimization/frames.traj + - nodes/grace/54/StructureOptimization/plots.csv + params: + - grace_54_StructureOptimization + grace_55_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_55_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_37/node-meta.json + metrics: + - nodes/grace/55/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/55/StructureOptimization/frames.traj + - nodes/grace/55/StructureOptimization/plots.csv + params: + - grace_55_StructureOptimization + grace_56_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_56_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_72/node-meta.json + metrics: + - nodes/grace/56/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/56/StructureOptimization/frames.traj + - nodes/grace/56/StructureOptimization/plots.csv + params: + - grace_56_StructureOptimization + grace_57_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_57_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_38/node-meta.json + metrics: + - nodes/grace/57/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/57/StructureOptimization/frames.traj + - nodes/grace/57/StructureOptimization/plots.csv + params: + - grace_57_StructureOptimization + grace_58_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_58_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_163/node-meta.json + metrics: + - nodes/grace/58/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/58/StructureOptimization/frames.traj + - nodes/grace/58/StructureOptimization/plots.csv + params: + - grace_58_StructureOptimization + grace_59_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_59_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_54/node-meta.json + metrics: + - nodes/grace/59/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/59/StructureOptimization/frames.traj + - nodes/grace/59/StructureOptimization/plots.csv + params: + - grace_59_StructureOptimization + grace_5_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_5_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_4/node-meta.json + metrics: + - nodes/grace/5/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/5/StructureOptimization/frames.traj + - nodes/grace/5/StructureOptimization/plots.csv + params: + - grace_5_StructureOptimization + grace_60_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_60_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_43/node-meta.json + metrics: + - nodes/grace/60/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/60/StructureOptimization/frames.traj + - nodes/grace/60/StructureOptimization/plots.csv + params: + - grace_60_StructureOptimization + grace_61_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_61_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_178/node-meta.json + metrics: + - nodes/grace/61/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/61/StructureOptimization/frames.traj + - nodes/grace/61/StructureOptimization/plots.csv + params: + - grace_61_StructureOptimization + grace_62_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_62_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_65/node-meta.json + metrics: + - nodes/grace/62/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/62/StructureOptimization/frames.traj + - nodes/grace/62/StructureOptimization/plots.csv + params: + - grace_62_StructureOptimization + grace_63_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_63_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_46/node-meta.json + metrics: + - nodes/grace/63/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/63/StructureOptimization/frames.traj + - nodes/grace/63/StructureOptimization/plots.csv + params: + - grace_63_StructureOptimization + grace_64_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_64_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_45/node-meta.json + metrics: + - nodes/grace/64/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/64/StructureOptimization/frames.traj + - nodes/grace/64/StructureOptimization/plots.csv + params: + - grace_64_StructureOptimization + grace_65_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_65_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_93/node-meta.json + metrics: + - nodes/grace/65/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/65/StructureOptimization/frames.traj + - nodes/grace/65/StructureOptimization/plots.csv + params: + - grace_65_StructureOptimization + grace_66_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_66_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_88/node-meta.json + metrics: + - nodes/grace/66/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/66/StructureOptimization/frames.traj + - nodes/grace/66/StructureOptimization/plots.csv + params: + - grace_66_StructureOptimization + grace_67_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_67_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_83/node-meta.json + metrics: + - nodes/grace/67/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/67/StructureOptimization/frames.traj + - nodes/grace/67/StructureOptimization/plots.csv + params: + - grace_67_StructureOptimization + grace_68_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_68_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_52/node-meta.json + metrics: + - nodes/grace/68/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/68/StructureOptimization/frames.traj + - nodes/grace/68/StructureOptimization/plots.csv + params: + - grace_68_StructureOptimization + grace_69_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_69_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_63/node-meta.json + metrics: + - nodes/grace/69/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/69/StructureOptimization/frames.traj + - nodes/grace/69/StructureOptimization/plots.csv + params: + - grace_69_StructureOptimization + grace_6_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_6_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_5/node-meta.json + metrics: + - nodes/grace/6/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/6/StructureOptimization/frames.traj + - nodes/grace/6/StructureOptimization/plots.csv + params: + - grace_6_StructureOptimization + grace_70_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_70_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_47/node-meta.json + metrics: + - nodes/grace/70/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/70/StructureOptimization/frames.traj + - nodes/grace/70/StructureOptimization/plots.csv + params: + - grace_70_StructureOptimization + grace_71_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_71_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_130/node-meta.json + metrics: + - nodes/grace/71/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/71/StructureOptimization/frames.traj + - nodes/grace/71/StructureOptimization/plots.csv + params: + - grace_71_StructureOptimization + grace_72_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_72_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_70/node-meta.json + metrics: + - nodes/grace/72/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/72/StructureOptimization/frames.traj + - nodes/grace/72/StructureOptimization/plots.csv + params: + - grace_72_StructureOptimization + grace_73_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_73_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_99/node-meta.json + metrics: + - nodes/grace/73/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/73/StructureOptimization/frames.traj + - nodes/grace/73/StructureOptimization/plots.csv + params: + - grace_73_StructureOptimization + grace_74_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_74_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_94/node-meta.json + metrics: + - nodes/grace/74/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/74/StructureOptimization/frames.traj + - nodes/grace/74/StructureOptimization/plots.csv + params: + - grace_74_StructureOptimization + grace_75_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_75_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_64/node-meta.json + metrics: + - nodes/grace/75/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/75/StructureOptimization/frames.traj + - nodes/grace/75/StructureOptimization/plots.csv + params: + - grace_75_StructureOptimization + grace_76_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_76_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_56/node-meta.json + metrics: + - nodes/grace/76/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/76/StructureOptimization/frames.traj + - nodes/grace/76/StructureOptimization/plots.csv + params: + - grace_76_StructureOptimization + grace_77_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_77_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_154/node-meta.json + metrics: + - nodes/grace/77/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/77/StructureOptimization/frames.traj + - nodes/grace/77/StructureOptimization/plots.csv + params: + - grace_77_StructureOptimization + grace_78_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_78_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_85/node-meta.json + metrics: + - nodes/grace/78/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/78/StructureOptimization/frames.traj + - nodes/grace/78/StructureOptimization/plots.csv + params: + - grace_78_StructureOptimization + grace_79_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_79_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_50/node-meta.json + metrics: + - nodes/grace/79/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/79/StructureOptimization/frames.traj + - nodes/grace/79/StructureOptimization/plots.csv + params: + - grace_79_StructureOptimization + grace_7_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_7_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_6/node-meta.json + metrics: + - nodes/grace/7/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/7/StructureOptimization/frames.traj + - nodes/grace/7/StructureOptimization/plots.csv + params: + - grace_7_StructureOptimization + grace_80_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_80_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_71/node-meta.json + metrics: + - nodes/grace/80/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/80/StructureOptimization/frames.traj + - nodes/grace/80/StructureOptimization/plots.csv + params: + - grace_80_StructureOptimization + grace_81_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_81_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_59/node-meta.json + metrics: + - nodes/grace/81/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/81/StructureOptimization/frames.traj + - nodes/grace/81/StructureOptimization/plots.csv + params: + - grace_81_StructureOptimization + grace_82_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_82_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_58/node-meta.json + metrics: + - nodes/grace/82/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/82/StructureOptimization/frames.traj + - nodes/grace/82/StructureOptimization/plots.csv + params: + - grace_82_StructureOptimization + grace_83_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_83_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_77/node-meta.json + metrics: + - nodes/grace/83/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/83/StructureOptimization/frames.traj + - nodes/grace/83/StructureOptimization/plots.csv + params: + - grace_83_StructureOptimization + grace_84_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_84_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_86/node-meta.json + metrics: + - nodes/grace/84/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/84/StructureOptimization/frames.traj + - nodes/grace/84/StructureOptimization/plots.csv + params: + - grace_84_StructureOptimization + grace_85_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_85_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_100/node-meta.json + metrics: + - nodes/grace/85/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/85/StructureOptimization/frames.traj + - nodes/grace/85/StructureOptimization/plots.csv + params: + - grace_85_StructureOptimization + grace_86_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_86_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_101/node-meta.json + metrics: + - nodes/grace/86/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/86/StructureOptimization/frames.traj + - nodes/grace/86/StructureOptimization/plots.csv + params: + - grace_86_StructureOptimization + grace_87_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_87_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_75/node-meta.json + metrics: + - nodes/grace/87/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/87/StructureOptimization/frames.traj + - nodes/grace/87/StructureOptimization/plots.csv + params: + - grace_87_StructureOptimization + grace_88_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_88_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_74/node-meta.json + metrics: + - nodes/grace/88/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/88/StructureOptimization/frames.traj + - nodes/grace/88/StructureOptimization/plots.csv + params: + - grace_88_StructureOptimization + grace_89_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_89_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_57/node-meta.json + metrics: + - nodes/grace/89/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/89/StructureOptimization/frames.traj + - nodes/grace/89/StructureOptimization/plots.csv + params: + - grace_89_StructureOptimization + grace_8_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_8_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_7/node-meta.json + metrics: + - nodes/grace/8/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/8/StructureOptimization/frames.traj + - nodes/grace/8/StructureOptimization/plots.csv + params: + - grace_8_StructureOptimization + grace_90_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_90_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_117/node-meta.json + metrics: + - nodes/grace/90/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/90/StructureOptimization/frames.traj + - nodes/grace/90/StructureOptimization/plots.csv + params: + - grace_90_StructureOptimization + grace_91_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_91_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_79/node-meta.json + metrics: + - nodes/grace/91/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/91/StructureOptimization/frames.traj + - nodes/grace/91/StructureOptimization/plots.csv + params: + - grace_91_StructureOptimization + grace_92_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_92_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_78/node-meta.json + metrics: + - nodes/grace/92/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/92/StructureOptimization/frames.traj + - nodes/grace/92/StructureOptimization/plots.csv + params: + - grace_92_StructureOptimization + grace_93_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_93_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_69/node-meta.json + metrics: + - nodes/grace/93/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/93/StructureOptimization/frames.traj + - nodes/grace/93/StructureOptimization/plots.csv + params: + - grace_93_StructureOptimization + grace_94_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_94_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_107/node-meta.json + metrics: + - nodes/grace/94/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/94/StructureOptimization/frames.traj + - nodes/grace/94/StructureOptimization/plots.csv + params: + - grace_94_StructureOptimization + grace_95_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_95_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_102/node-meta.json + metrics: + - nodes/grace/95/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/95/StructureOptimization/frames.traj + - nodes/grace/95/StructureOptimization/plots.csv + params: + - grace_95_StructureOptimization + grace_96_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_96_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_119/node-meta.json + metrics: + - nodes/grace/96/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/96/StructureOptimization/frames.traj + - nodes/grace/96/StructureOptimization/plots.csv + params: + - grace_96_StructureOptimization + grace_97_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_97_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_81/node-meta.json + metrics: + - nodes/grace/97/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/97/StructureOptimization/frames.traj + - nodes/grace/97/StructureOptimization/plots.csv + params: + - grace_97_StructureOptimization + grace_98_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_98_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_193/node-meta.json + metrics: + - nodes/grace/98/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/98/StructureOptimization/frames.traj + - nodes/grace/98/StructureOptimization/plots.csv + params: + - grace_98_StructureOptimization + grace_99_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_99_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_112/node-meta.json + metrics: + - nodes/grace/99/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/99/StructureOptimization/frames.traj + - nodes/grace/99/StructureOptimization/plots.csv + params: + - grace_99_StructureOptimization + grace_9_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + grace_9_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_8/node-meta.json + metrics: + - nodes/grace/9/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/grace/9/StructureOptimization/frames.traj + - nodes/grace/9/StructureOptimization/plots.csv + params: + - grace_9_StructureOptimization + initialize_LoadDataFile: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile + deps: + - dataset/Ru_Ni_dft_1.xyz + metrics: + - nodes/initialize/LoadDataFile/node-meta.json: + cache: false + params: + - initialize_LoadDataFile + initialize_LoadDataFile_1: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_1 + deps: + - dataset/Ru_Ni_dft_2.xyz + metrics: + - nodes/initialize/LoadDataFile_1/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_1 + initialize_LoadDataFile_10: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_10 + deps: + - dataset/Ru_Ni_dft_11.xyz + metrics: + - nodes/initialize/LoadDataFile_10/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_10 + initialize_LoadDataFile_100: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_100 + deps: + - dataset/Ru_Ni_dft_85.xyz + metrics: + - nodes/initialize/LoadDataFile_100/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_100 + initialize_LoadDataFile_101: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_101 + deps: + - dataset/Ru_Ni_dft_86.xyz + metrics: + - nodes/initialize/LoadDataFile_101/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_101 + initialize_LoadDataFile_102: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_102 + deps: + - dataset/Ru_Ni_dft_95.xyz + metrics: + - nodes/initialize/LoadDataFile_102/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_102 + initialize_LoadDataFile_103: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_103 + deps: + - dataset/Ru_Ni_dft_113.xyz + metrics: + - nodes/initialize/LoadDataFile_103/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_103 + initialize_LoadDataFile_104: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_104 + deps: + - dataset/Ru_Ni_dft_109.xyz + metrics: + - nodes/initialize/LoadDataFile_104/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_104 + initialize_LoadDataFile_105: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_105 + deps: + - dataset/Ru_Ni_dft_128.xyz + metrics: + - nodes/initialize/LoadDataFile_105/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_105 + initialize_LoadDataFile_106: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_106 + deps: + - dataset/Ru_Ni_dft_115.xyz + metrics: + - nodes/initialize/LoadDataFile_106/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_106 + initialize_LoadDataFile_107: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_107 + deps: + - dataset/Ru_Ni_dft_94.xyz + metrics: + - nodes/initialize/LoadDataFile_107/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_107 + initialize_LoadDataFile_108: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_108 + deps: + - dataset/Ru_Ni_dft_106.xyz + metrics: + - nodes/initialize/LoadDataFile_108/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_108 + initialize_LoadDataFile_109: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_109 + deps: + - dataset/Ru_Ni_dft_123.xyz + metrics: + - nodes/initialize/LoadDataFile_109/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_109 + initialize_LoadDataFile_11: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_11 + deps: + - dataset/Ru_Ni_dft_12.xyz + metrics: + - nodes/initialize/LoadDataFile_11/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_11 + initialize_LoadDataFile_110: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_110 + deps: + - dataset/Ru_Ni_dft_130.xyz + metrics: + - nodes/initialize/LoadDataFile_110/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_110 + initialize_LoadDataFile_111: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_111 + deps: + - dataset/Ru_Ni_dft_140.xyz + metrics: + - nodes/initialize/LoadDataFile_111/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_111 + initialize_LoadDataFile_112: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_112 + deps: + - dataset/Ru_Ni_dft_99.xyz + metrics: + - nodes/initialize/LoadDataFile_112/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_112 + initialize_LoadDataFile_113: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_113 + deps: + - dataset/Ru_Ni_dft_118.xyz + metrics: + - nodes/initialize/LoadDataFile_113/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_113 + initialize_LoadDataFile_114: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_114 + deps: + - dataset/Ru_Ni_dft_138.xyz + metrics: + - nodes/initialize/LoadDataFile_114/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_114 + initialize_LoadDataFile_115: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_115 + deps: + - dataset/Ru_Ni_dft_137.xyz + metrics: + - nodes/initialize/LoadDataFile_115/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_115 + initialize_LoadDataFile_116: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_116 + deps: + - dataset/Ru_Ni_dft_127.xyz + metrics: + - nodes/initialize/LoadDataFile_116/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_116 + initialize_LoadDataFile_117: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_117 + deps: + - dataset/Ru_Ni_dft_90.xyz + metrics: + - nodes/initialize/LoadDataFile_117/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_117 + initialize_LoadDataFile_118: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_118 + deps: + - dataset/Ru_Ni_dft_120.xyz + metrics: + - nodes/initialize/LoadDataFile_118/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_118 + initialize_LoadDataFile_119: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_119 + deps: + - dataset/Ru_Ni_dft_96.xyz + metrics: + - nodes/initialize/LoadDataFile_119/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_119 + initialize_LoadDataFile_12: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_12 + deps: + - dataset/Ru_Ni_dft_14.xyz + metrics: + - nodes/initialize/LoadDataFile_12/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_12 + initialize_LoadDataFile_120: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_120 + deps: + - dataset/Ru_Ni_dft_122.xyz + metrics: + - nodes/initialize/LoadDataFile_120/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_120 + initialize_LoadDataFile_121: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_121 + deps: + - dataset/Ru_Ni_dft_136.xyz + metrics: + - nodes/initialize/LoadDataFile_121/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_121 + initialize_LoadDataFile_122: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_122 + deps: + - dataset/Ru_Ni_dft_135.xyz + metrics: + - nodes/initialize/LoadDataFile_122/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_122 + initialize_LoadDataFile_123: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_123 + deps: + - dataset/Ru_Ni_dft_134.xyz + metrics: + - nodes/initialize/LoadDataFile_123/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_123 + initialize_LoadDataFile_124: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_124 + deps: + - dataset/Ru_Ni_dft_148.xyz + metrics: + - nodes/initialize/LoadDataFile_124/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_124 + initialize_LoadDataFile_125: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_125 + deps: + - dataset/Ru_Ni_dft_146.xyz + metrics: + - nodes/initialize/LoadDataFile_125/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_125 + initialize_LoadDataFile_126: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_126 + deps: + - dataset/Ru_Ni_dft_147.xyz + metrics: + - nodes/initialize/LoadDataFile_126/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_126 + initialize_LoadDataFile_127: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_127 + deps: + - dataset/Ru_Ni_dft_121.xyz + metrics: + - nodes/initialize/LoadDataFile_127/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_127 + initialize_LoadDataFile_128: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_128 + deps: + - dataset/Ru_Ni_dft_129.xyz + metrics: + - nodes/initialize/LoadDataFile_128/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_128 + initialize_LoadDataFile_129: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_129 + deps: + - dataset/Ru_Ni_dft_116.xyz + metrics: + - nodes/initialize/LoadDataFile_129/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_129 + initialize_LoadDataFile_13: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_13 + deps: + - dataset/Ru_Ni_dft_13.xyz + metrics: + - nodes/initialize/LoadDataFile_13/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_13 + initialize_LoadDataFile_130: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_130 + deps: + - dataset/Ru_Ni_dft_71.xyz + metrics: + - nodes/initialize/LoadDataFile_130/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_130 + initialize_LoadDataFile_131: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_131 + deps: + - dataset/Ru_Ni_dft_108.xyz + metrics: + - nodes/initialize/LoadDataFile_131/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_131 + initialize_LoadDataFile_132: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_132 + deps: + - dataset/Ru_Ni_dft_160.xyz + metrics: + - nodes/initialize/LoadDataFile_132/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_132 + initialize_LoadDataFile_133: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_133 + deps: + - dataset/Ru_Ni_dft_149.xyz + metrics: + - nodes/initialize/LoadDataFile_133/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_133 + initialize_LoadDataFile_134: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_134 + deps: + - dataset/Ru_Ni_dft_124.xyz + metrics: + - nodes/initialize/LoadDataFile_134/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_134 + initialize_LoadDataFile_135: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_135 + deps: + - dataset/Ru_Ni_dft_119.xyz + metrics: + - nodes/initialize/LoadDataFile_135/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_135 + initialize_LoadDataFile_136: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_136 + deps: + - dataset/Ru_Ni_dft_143.xyz + metrics: + - nodes/initialize/LoadDataFile_136/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_136 + initialize_LoadDataFile_137: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_137 + deps: + - dataset/Ru_Ni_dft_132.xyz + metrics: + - nodes/initialize/LoadDataFile_137/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_137 + initialize_LoadDataFile_138: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_138 + deps: + - dataset/Ru_Ni_dft_163.xyz + metrics: + - nodes/initialize/LoadDataFile_138/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_138 + initialize_LoadDataFile_139: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_139 + deps: + - dataset/Ru_Ni_dft_157.xyz + metrics: + - nodes/initialize/LoadDataFile_139/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_139 + initialize_LoadDataFile_14: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_14 + deps: + - dataset/Ru_Ni_dft_15.xyz + metrics: + - nodes/initialize/LoadDataFile_14/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_14 + initialize_LoadDataFile_140: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_140 + deps: + - dataset/Ru_Ni_dft_166.xyz + metrics: + - nodes/initialize/LoadDataFile_140/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_140 + initialize_LoadDataFile_141: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_141 + deps: + - dataset/Ru_Ni_dft_155.xyz + metrics: + - nodes/initialize/LoadDataFile_141/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_141 + initialize_LoadDataFile_142: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_142 + deps: + - dataset/Ru_Ni_dft_154.xyz + metrics: + - nodes/initialize/LoadDataFile_142/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_142 + initialize_LoadDataFile_143: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_143 + deps: + - dataset/Ru_Ni_dft_141.xyz + metrics: + - nodes/initialize/LoadDataFile_143/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_143 + initialize_LoadDataFile_144: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_144 + deps: + - dataset/Ru_Ni_dft_144.xyz + metrics: + - nodes/initialize/LoadDataFile_144/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_144 + initialize_LoadDataFile_145: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_145 + deps: + - dataset/Ru_Ni_dft_164.xyz + metrics: + - nodes/initialize/LoadDataFile_145/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_145 + initialize_LoadDataFile_146: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_146 + deps: + - dataset/Ru_Ni_dft_145.xyz + metrics: + - nodes/initialize/LoadDataFile_146/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_146 + initialize_LoadDataFile_147: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_147 + deps: + - dataset/Ru_Ni_dft_150.xyz + metrics: + - nodes/initialize/LoadDataFile_147/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_147 + initialize_LoadDataFile_148: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_148 + deps: + - dataset/Ru_Ni_dft_151.xyz + metrics: + - nodes/initialize/LoadDataFile_148/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_148 + initialize_LoadDataFile_149: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_149 + deps: + - dataset/Ru_Ni_dft_168.xyz + metrics: + - nodes/initialize/LoadDataFile_149/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_149 + initialize_LoadDataFile_15: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_15 + deps: + - dataset/Ru_Ni_dft_17.xyz + metrics: + - nodes/initialize/LoadDataFile_15/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_15 + initialize_LoadDataFile_150: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_150 + deps: + - dataset/Ru_Ni_dft_133.xyz + metrics: + - nodes/initialize/LoadDataFile_150/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_150 + initialize_LoadDataFile_151: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_151 + deps: + - dataset/Ru_Ni_dft_169.xyz + metrics: + - nodes/initialize/LoadDataFile_151/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_151 + initialize_LoadDataFile_152: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_152 + deps: + - dataset/Ru_Ni_dft_173.xyz + metrics: + - nodes/initialize/LoadDataFile_152/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_152 + initialize_LoadDataFile_153: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_153 + deps: + - dataset/Ru_Ni_dft_170.xyz + metrics: + - nodes/initialize/LoadDataFile_153/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_153 + initialize_LoadDataFile_154: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_154 + deps: + - dataset/Ru_Ni_dft_77.xyz + metrics: + - nodes/initialize/LoadDataFile_154/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_154 + initialize_LoadDataFile_155: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_155 + deps: + - dataset/Ru_Ni_dft_171.xyz + metrics: + - nodes/initialize/LoadDataFile_155/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_155 + initialize_LoadDataFile_156: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_156 + deps: + - dataset/Ru_Ni_dft_139.xyz + metrics: + - nodes/initialize/LoadDataFile_156/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_156 + initialize_LoadDataFile_157: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_157 + deps: + - dataset/Ru_Ni_dft_159.xyz + metrics: + - nodes/initialize/LoadDataFile_157/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_157 + initialize_LoadDataFile_158: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_158 + deps: + - dataset/Ru_Ni_dft_176.xyz + metrics: + - nodes/initialize/LoadDataFile_158/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_158 + initialize_LoadDataFile_159: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_159 + deps: + - dataset/Ru_Ni_dft_172.xyz + metrics: + - nodes/initialize/LoadDataFile_159/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_159 + initialize_LoadDataFile_16: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_16 + deps: + - dataset/Ru_Ni_dft_18.xyz + metrics: + - nodes/initialize/LoadDataFile_16/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_16 + initialize_LoadDataFile_160: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_160 + deps: + - dataset/Ru_Ni_dft_179.xyz + metrics: + - nodes/initialize/LoadDataFile_160/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_160 + initialize_LoadDataFile_161: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_161 + deps: + - dataset/Ru_Ni_dft_177.xyz + metrics: + - nodes/initialize/LoadDataFile_161/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_161 + initialize_LoadDataFile_162: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_162 + deps: + - dataset/Ru_Ni_dft_180.xyz + metrics: + - nodes/initialize/LoadDataFile_162/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_162 + initialize_LoadDataFile_163: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_163 + deps: + - dataset/Ru_Ni_dft_58.xyz + metrics: + - nodes/initialize/LoadDataFile_163/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_163 + initialize_LoadDataFile_164: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_164 + deps: + - dataset/Ru_Ni_dft_152.xyz + metrics: + - nodes/initialize/LoadDataFile_164/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_164 + initialize_LoadDataFile_165: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_165 + deps: + - dataset/Ru_Ni_dft_32.xyz + metrics: + - nodes/initialize/LoadDataFile_165/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_165 + initialize_LoadDataFile_166: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_166 + deps: + - dataset/Ru_Ni_dft_175.xyz + metrics: + - nodes/initialize/LoadDataFile_166/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_166 + initialize_LoadDataFile_167: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_167 + deps: + - dataset/Ru_Ni_dft_167.xyz + metrics: + - nodes/initialize/LoadDataFile_167/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_167 + initialize_LoadDataFile_168: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_168 + deps: + - dataset/Ru_Ni_dft_190.xyz + metrics: + - nodes/initialize/LoadDataFile_168/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_168 + initialize_LoadDataFile_169: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_169 + deps: + - dataset/Ru_Ni_dft_191.xyz + metrics: + - nodes/initialize/LoadDataFile_169/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_169 + initialize_LoadDataFile_17: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_17 + deps: + - dataset/Ru_Ni_dft_20.xyz + metrics: + - nodes/initialize/LoadDataFile_17/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_17 + initialize_LoadDataFile_170: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_170 + deps: + - dataset/Ru_Ni_dft_165.xyz + metrics: + - nodes/initialize/LoadDataFile_170/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_170 + initialize_LoadDataFile_171: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_171 + deps: + - dataset/Ru_Ni_dft_181.xyz + metrics: + - nodes/initialize/LoadDataFile_171/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_171 + initialize_LoadDataFile_172: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_172 + deps: + - dataset/Ru_Ni_dft_142.xyz + metrics: + - nodes/initialize/LoadDataFile_172/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_172 + initialize_LoadDataFile_173: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_173 + deps: + - dataset/Ru_Ni_dft_183.xyz + metrics: + - nodes/initialize/LoadDataFile_173/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_173 + initialize_LoadDataFile_174: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_174 + deps: + - dataset/Ru_Ni_dft_126.xyz + metrics: + - nodes/initialize/LoadDataFile_174/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_174 + initialize_LoadDataFile_175: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_175 + deps: + - dataset/Ru_Ni_dft_185.xyz + metrics: + - nodes/initialize/LoadDataFile_175/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_175 + initialize_LoadDataFile_176: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_176 + deps: + - dataset/Ru_Ni_dft_186.xyz + metrics: + - nodes/initialize/LoadDataFile_176/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_176 + initialize_LoadDataFile_177: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_177 + deps: + - dataset/Ru_Ni_dft_182.xyz + metrics: + - nodes/initialize/LoadDataFile_177/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_177 + initialize_LoadDataFile_178: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_178 + deps: + - dataset/Ru_Ni_dft_61.xyz + metrics: + - nodes/initialize/LoadDataFile_178/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_178 + initialize_LoadDataFile_179: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_179 + deps: + - dataset/Ru_Ni_dft_193.xyz + metrics: + - nodes/initialize/LoadDataFile_179/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_179 + initialize_LoadDataFile_18: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_18 + deps: + - dataset/Ru_Ni_dft_16.xyz + metrics: + - nodes/initialize/LoadDataFile_18/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_18 + initialize_LoadDataFile_180: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_180 + deps: + - dataset/Ru_Ni_dft_192.xyz + metrics: + - nodes/initialize/LoadDataFile_180/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_180 + initialize_LoadDataFile_181: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_181 + deps: + - dataset/Ru_Ni_dft_203.xyz + metrics: + - nodes/initialize/LoadDataFile_181/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_181 + initialize_LoadDataFile_182: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_182 + deps: + - dataset/Ru_Ni_dft_158.xyz + metrics: + - nodes/initialize/LoadDataFile_182/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_182 + initialize_LoadDataFile_183: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_183 + deps: + - dataset/Ru_Ni_dft_178.xyz + metrics: + - nodes/initialize/LoadDataFile_183/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_183 + initialize_LoadDataFile_184: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_184 + deps: + - dataset/Ru_Ni_dft_162.xyz + metrics: + - nodes/initialize/LoadDataFile_184/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_184 + initialize_LoadDataFile_185: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_185 + deps: + - dataset/Ru_Ni_dft_194.xyz + metrics: + - nodes/initialize/LoadDataFile_185/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_185 + initialize_LoadDataFile_186: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_186 + deps: + - dataset/Ru_Ni_dft_195.xyz + metrics: + - nodes/initialize/LoadDataFile_186/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_186 + initialize_LoadDataFile_187: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_187 + deps: + - dataset/Ru_Ni_dft_204.xyz + metrics: + - nodes/initialize/LoadDataFile_187/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_187 + initialize_LoadDataFile_188: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_188 + deps: + - dataset/Ru_Ni_dft_188.xyz + metrics: + - nodes/initialize/LoadDataFile_188/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_188 + initialize_LoadDataFile_189: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_189 + deps: + - dataset/Ru_Ni_dft_174.xyz + metrics: + - nodes/initialize/LoadDataFile_189/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_189 + initialize_LoadDataFile_19: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_19 + deps: + - dataset/Ru_Ni_dft_21.xyz + metrics: + - nodes/initialize/LoadDataFile_19/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_19 + initialize_LoadDataFile_190: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_190 + deps: + - dataset/Ru_Ni_dft_197.xyz + metrics: + - nodes/initialize/LoadDataFile_190/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_190 + initialize_LoadDataFile_191: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_191 + deps: + - dataset/Ru_Ni_dft_196.xyz + metrics: + - nodes/initialize/LoadDataFile_191/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_191 + initialize_LoadDataFile_192: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_192 + deps: + - dataset/Ru_Ni_dft_198.xyz + metrics: + - nodes/initialize/LoadDataFile_192/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_192 + initialize_LoadDataFile_193: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_193 + deps: + - dataset/Ru_Ni_dft_98.xyz + metrics: + - nodes/initialize/LoadDataFile_193/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_193 + initialize_LoadDataFile_194: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_194 + deps: + - dataset/Ru_Ni_dft_212.xyz + metrics: + - nodes/initialize/LoadDataFile_194/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_194 + initialize_LoadDataFile_195: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_195 + deps: + - dataset/Ru_Ni_dft_156.xyz + metrics: + - nodes/initialize/LoadDataFile_195/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_195 + initialize_LoadDataFile_196: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_196 + deps: + - dataset/Ru_Ni_dft_161.xyz + metrics: + - nodes/initialize/LoadDataFile_196/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_196 + initialize_LoadDataFile_197: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_197 + deps: + - dataset/Ru_Ni_dft_189.xyz + metrics: + - nodes/initialize/LoadDataFile_197/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_197 + initialize_LoadDataFile_198: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_198 + deps: + - dataset/Ru_Ni_dft_200.xyz + metrics: + - nodes/initialize/LoadDataFile_198/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_198 + initialize_LoadDataFile_199: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_199 + deps: + - dataset/Ru_Ni_dft_153.xyz + metrics: + - nodes/initialize/LoadDataFile_199/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_199 + initialize_LoadDataFile_2: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_2 + deps: + - dataset/Ru_Ni_dft_3.xyz + metrics: + - nodes/initialize/LoadDataFile_2/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_2 + initialize_LoadDataFile_20: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_20 + deps: + - dataset/Ru_Ni_dft_19.xyz + metrics: + - nodes/initialize/LoadDataFile_20/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_20 + initialize_LoadDataFile_200: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_200 + deps: + - dataset/Ru_Ni_dft_201.xyz + metrics: + - nodes/initialize/LoadDataFile_200/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_200 + initialize_LoadDataFile_201: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_201 + deps: + - dataset/Ru_Ni_dft_214.xyz + metrics: + - nodes/initialize/LoadDataFile_201/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_201 + initialize_LoadDataFile_202: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_202 + deps: + - dataset/Ru_Ni_dft_202.xyz + metrics: + - nodes/initialize/LoadDataFile_202/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_202 + initialize_LoadDataFile_203: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_203 + deps: + - dataset/Ru_Ni_dft_187.xyz + metrics: + - nodes/initialize/LoadDataFile_203/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_203 + initialize_LoadDataFile_204: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_204 + deps: + - dataset/Ru_Ni_dft_211.xyz + metrics: + - nodes/initialize/LoadDataFile_204/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_204 + initialize_LoadDataFile_205: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_205 + deps: + - dataset/Ru_Ni_dft_117.xyz + metrics: + - nodes/initialize/LoadDataFile_205/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_205 + initialize_LoadDataFile_206: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_206 + deps: + - dataset/Ru_Ni_dft_220.xyz + metrics: + - nodes/initialize/LoadDataFile_206/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_206 + initialize_LoadDataFile_207: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_207 + deps: + - dataset/Ru_Ni_dft_217.xyz + metrics: + - nodes/initialize/LoadDataFile_207/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_207 + initialize_LoadDataFile_208: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_208 + deps: + - dataset/Ru_Ni_dft_199.xyz + metrics: + - nodes/initialize/LoadDataFile_208/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_208 + initialize_LoadDataFile_209: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_209 + deps: + - dataset/Ru_Ni_dft_219.xyz + metrics: + - nodes/initialize/LoadDataFile_209/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_209 + initialize_LoadDataFile_21: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_21 + deps: + - dataset/Ru_Ni_dft_24.xyz + metrics: + - nodes/initialize/LoadDataFile_21/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_21 + initialize_LoadDataFile_210: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_210 + deps: + - dataset/Ru_Ni_dft_210.xyz + metrics: + - nodes/initialize/LoadDataFile_210/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_210 + initialize_LoadDataFile_211: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_211 + deps: + - dataset/Ru_Ni_dft_208.xyz + metrics: + - nodes/initialize/LoadDataFile_211/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_211 + initialize_LoadDataFile_212: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_212 + deps: + - dataset/Ru_Ni_dft_221.xyz + metrics: + - nodes/initialize/LoadDataFile_212/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_212 + initialize_LoadDataFile_213: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_213 + deps: + - dataset/Ru_Ni_dft_223.xyz + metrics: + - nodes/initialize/LoadDataFile_213/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_213 + initialize_LoadDataFile_214: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_214 + deps: + - dataset/Ru_Ni_dft_224.xyz + metrics: + - nodes/initialize/LoadDataFile_214/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_214 + initialize_LoadDataFile_215: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_215 + deps: + - dataset/Ru_Ni_dft_206.xyz + metrics: + - nodes/initialize/LoadDataFile_215/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_215 + initialize_LoadDataFile_216: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_216 + deps: + - dataset/Ru_Ni_dft_184.xyz + metrics: + - nodes/initialize/LoadDataFile_216/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_216 + initialize_LoadDataFile_217: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_217 + deps: + - dataset/Ru_Ni_dft_207.xyz + metrics: + - nodes/initialize/LoadDataFile_217/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_217 + initialize_LoadDataFile_218: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_218 + deps: + - dataset/Ru_Ni_dft_213.xyz + metrics: + - nodes/initialize/LoadDataFile_218/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_218 + initialize_LoadDataFile_219: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_219 + deps: + - dataset/Ru_Ni_dft_218.xyz + metrics: + - nodes/initialize/LoadDataFile_219/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_219 + initialize_LoadDataFile_22: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_22 + deps: + - dataset/Ru_Ni_dft_25.xyz + metrics: + - nodes/initialize/LoadDataFile_22/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_22 + initialize_LoadDataFile_220: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_220 + deps: + - dataset/Ru_Ni_dft_205.xyz + metrics: + - nodes/initialize/LoadDataFile_220/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_220 + initialize_LoadDataFile_221: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_221 + deps: + - dataset/Ru_Ni_dft_226.xyz + metrics: + - nodes/initialize/LoadDataFile_221/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_221 + initialize_LoadDataFile_222: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_222 + deps: + - dataset/Ru_Ni_dft_229.xyz + metrics: + - nodes/initialize/LoadDataFile_222/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_222 + initialize_LoadDataFile_223: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_223 + deps: + - dataset/Ru_Ni_dft_234.xyz + metrics: + - nodes/initialize/LoadDataFile_223/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_223 + initialize_LoadDataFile_224: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_224 + deps: + - dataset/Ru_Ni_dft_216.xyz + metrics: + - nodes/initialize/LoadDataFile_224/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_224 + initialize_LoadDataFile_225: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_225 + deps: + - dataset/Ru_Ni_dft_230.xyz + metrics: + - nodes/initialize/LoadDataFile_225/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_225 + initialize_LoadDataFile_226: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_226 + deps: + - dataset/Ru_Ni_dft_222.xyz + metrics: + - nodes/initialize/LoadDataFile_226/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_226 + initialize_LoadDataFile_227: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_227 + deps: + - dataset/Ru_Ni_dft_225.xyz + metrics: + - nodes/initialize/LoadDataFile_227/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_227 + initialize_LoadDataFile_228: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_228 + deps: + - dataset/Ru_Ni_dft_215.xyz + metrics: + - nodes/initialize/LoadDataFile_228/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_228 + initialize_LoadDataFile_229: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_229 + deps: + - dataset/Ru_Ni_dft_232.xyz + metrics: + - nodes/initialize/LoadDataFile_229/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_229 + initialize_LoadDataFile_23: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_23 + deps: + - dataset/Ru_Ni_dft_23.xyz + metrics: + - nodes/initialize/LoadDataFile_23/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_23 + initialize_LoadDataFile_230: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_230 + deps: + - dataset/Ru_Ni_dft_233.xyz + metrics: + - nodes/initialize/LoadDataFile_230/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_230 + initialize_LoadDataFile_231: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_231 + deps: + - dataset/Ru_Ni_dft_242.xyz + metrics: + - nodes/initialize/LoadDataFile_231/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_231 + initialize_LoadDataFile_232: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_232 + deps: + - dataset/Ru_Ni_dft_228.xyz + metrics: + - nodes/initialize/LoadDataFile_232/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_232 + initialize_LoadDataFile_233: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_233 + deps: + - dataset/Ru_Ni_dft_241.xyz + metrics: + - nodes/initialize/LoadDataFile_233/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_233 + initialize_LoadDataFile_234: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_234 + deps: + - dataset/Ru_Ni_dft_231.xyz + metrics: + - nodes/initialize/LoadDataFile_234/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_234 + initialize_LoadDataFile_235: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_235 + deps: + - dataset/Ru_Ni_dft_237.xyz + metrics: + - nodes/initialize/LoadDataFile_235/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_235 + initialize_LoadDataFile_236: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_236 + deps: + - dataset/Ru_Ni_dft_239.xyz + metrics: + - nodes/initialize/LoadDataFile_236/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_236 + initialize_LoadDataFile_237: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_237 + deps: + - dataset/Ru_Ni_dft_249.xyz + metrics: + - nodes/initialize/LoadDataFile_237/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_237 + initialize_LoadDataFile_238: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_238 + deps: + - dataset/Ru_Ni_dft_227.xyz + metrics: + - nodes/initialize/LoadDataFile_238/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_238 + initialize_LoadDataFile_239: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_239 + deps: + - dataset/Ru_Ni_dft_245.xyz + metrics: + - nodes/initialize/LoadDataFile_239/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_239 + initialize_LoadDataFile_24: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_24 + deps: + - dataset/Ru_Ni_dft_22.xyz + metrics: + - nodes/initialize/LoadDataFile_24/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_24 + initialize_LoadDataFile_240: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_240 + deps: + - dataset/Ru_Ni_dft_243.xyz + metrics: + - nodes/initialize/LoadDataFile_240/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_240 + initialize_LoadDataFile_241: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_241 + deps: + - dataset/Ru_Ni_dft_236.xyz + metrics: + - nodes/initialize/LoadDataFile_241/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_241 + initialize_LoadDataFile_242: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_242 + deps: + - dataset/Ru_Ni_dft_240.xyz + metrics: + - nodes/initialize/LoadDataFile_242/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_242 + initialize_LoadDataFile_243: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_243 + deps: + - dataset/Ru_Ni_dft_244.xyz + metrics: + - nodes/initialize/LoadDataFile_243/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_243 + initialize_LoadDataFile_244: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_244 + deps: + - dataset/Ru_Ni_dft_246.xyz + metrics: + - nodes/initialize/LoadDataFile_244/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_244 + initialize_LoadDataFile_245: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_245 + deps: + - dataset/Ru_Ni_dft_238.xyz + metrics: + - nodes/initialize/LoadDataFile_245/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_245 + initialize_LoadDataFile_246: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_246 + deps: + - dataset/Ru_Ni_dft_235.xyz + metrics: + - nodes/initialize/LoadDataFile_246/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_246 + initialize_LoadDataFile_247: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_247 + deps: + - dataset/Ru_Ni_dft_250.xyz + metrics: + - nodes/initialize/LoadDataFile_247/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_247 + initialize_LoadDataFile_248: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_248 + deps: + - dataset/Ru_Ni_dft_253.xyz + metrics: + - nodes/initialize/LoadDataFile_248/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_248 + initialize_LoadDataFile_249: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_249 + deps: + - dataset/Ru_Ni_dft_254.xyz + metrics: + - nodes/initialize/LoadDataFile_249/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_249 + initialize_LoadDataFile_25: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_25 + deps: + - dataset/Ru_Ni_dft_26.xyz + metrics: + - nodes/initialize/LoadDataFile_25/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_25 + initialize_LoadDataFile_250: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_250 + deps: + - dataset/Ru_Ni_dft_258.xyz + metrics: + - nodes/initialize/LoadDataFile_250/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_250 + initialize_LoadDataFile_251: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_251 + deps: + - dataset/Ru_Ni_dft_252.xyz + metrics: + - nodes/initialize/LoadDataFile_251/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_251 + initialize_LoadDataFile_252: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_252 + deps: + - dataset/Ru_Ni_dft_247.xyz + metrics: + - nodes/initialize/LoadDataFile_252/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_252 + initialize_LoadDataFile_253: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_253 + deps: + - dataset/Ru_Ni_dft_209.xyz + metrics: + - nodes/initialize/LoadDataFile_253/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_253 + initialize_LoadDataFile_254: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_254 + deps: + - dataset/Ru_Ni_dft_256.xyz + metrics: + - nodes/initialize/LoadDataFile_254/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_254 + initialize_LoadDataFile_255: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_255 + deps: + - dataset/Ru_Ni_dft_257.xyz + metrics: + - nodes/initialize/LoadDataFile_255/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_255 + initialize_LoadDataFile_256: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_256 + deps: + - dataset/Ru_Ni_dft_255.xyz + metrics: + - nodes/initialize/LoadDataFile_256/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_256 + initialize_LoadDataFile_257: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_257 + deps: + - dataset/Ru_Ni_dft_264.xyz + metrics: + - nodes/initialize/LoadDataFile_257/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_257 + initialize_LoadDataFile_258: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_258 + deps: + - dataset/Ru_Ni_dft_263.xyz + metrics: + - nodes/initialize/LoadDataFile_258/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_258 + initialize_LoadDataFile_259: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_259 + deps: + - dataset/Ru_Ni_dft_251.xyz + metrics: + - nodes/initialize/LoadDataFile_259/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_259 + initialize_LoadDataFile_26: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_26 + deps: + - dataset/Ru_Ni_dft_27.xyz + metrics: + - nodes/initialize/LoadDataFile_26/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_26 + initialize_LoadDataFile_260: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_260 + deps: + - dataset/Ru_Ni_dft_261.xyz + metrics: + - nodes/initialize/LoadDataFile_260/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_260 + initialize_LoadDataFile_261: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_261 + deps: + - dataset/Ru_Ni_dft_265.xyz + metrics: + - nodes/initialize/LoadDataFile_261/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_261 + initialize_LoadDataFile_262: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_262 + deps: + - dataset/Ru_Ni_dft_266.xyz + metrics: + - nodes/initialize/LoadDataFile_262/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_262 + initialize_LoadDataFile_263: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_263 + deps: + - dataset/Ru_Ni_dft_259.xyz + metrics: + - nodes/initialize/LoadDataFile_263/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_263 + initialize_LoadDataFile_264: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_264 + deps: + - dataset/Ru_Ni_dft_267.xyz + metrics: + - nodes/initialize/LoadDataFile_264/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_264 + initialize_LoadDataFile_265: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_265 + deps: + - dataset/Ru_Ni_dft_270.xyz + metrics: + - nodes/initialize/LoadDataFile_265/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_265 + initialize_LoadDataFile_266: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_266 + deps: + - dataset/Ru_Ni_dft_262.xyz + metrics: + - nodes/initialize/LoadDataFile_266/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_266 + initialize_LoadDataFile_267: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_267 + deps: + - dataset/Ru_Ni_dft_271.xyz + metrics: + - nodes/initialize/LoadDataFile_267/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_267 + initialize_LoadDataFile_268: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_268 + deps: + - dataset/Ru_Ni_dft_269.xyz + metrics: + - nodes/initialize/LoadDataFile_268/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_268 + initialize_LoadDataFile_269: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_269 + deps: + - dataset/Ru_Ni_dft_260.xyz + metrics: + - nodes/initialize/LoadDataFile_269/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_269 + initialize_LoadDataFile_27: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_27 + deps: + - dataset/Ru_Ni_dft_40.xyz + metrics: + - nodes/initialize/LoadDataFile_27/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_27 + initialize_LoadDataFile_270: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_270 + deps: + - dataset/Ru_Ni_dft_280.xyz + metrics: + - nodes/initialize/LoadDataFile_270/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_270 + initialize_LoadDataFile_271: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_271 + deps: + - dataset/Ru_Ni_dft_273.xyz + metrics: + - nodes/initialize/LoadDataFile_271/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_271 + initialize_LoadDataFile_272: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_272 + deps: + - dataset/Ru_Ni_dft_248.xyz + metrics: + - nodes/initialize/LoadDataFile_272/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_272 + initialize_LoadDataFile_273: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_273 + deps: + - dataset/Ru_Ni_dft_272.xyz + metrics: + - nodes/initialize/LoadDataFile_273/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_273 + initialize_LoadDataFile_274: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_274 + deps: + - dataset/Ru_Ni_dft_274.xyz + metrics: + - nodes/initialize/LoadDataFile_274/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_274 + initialize_LoadDataFile_275: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_275 + deps: + - dataset/Ru_Ni_dft_276.xyz + metrics: + - nodes/initialize/LoadDataFile_275/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_275 + initialize_LoadDataFile_276: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_276 + deps: + - dataset/Ru_Ni_dft_278.xyz + metrics: + - nodes/initialize/LoadDataFile_276/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_276 + initialize_LoadDataFile_277: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_277 + deps: + - dataset/Ru_Ni_dft_275.xyz + metrics: + - nodes/initialize/LoadDataFile_277/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_277 + initialize_LoadDataFile_278: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_278 + deps: + - dataset/Ru_Ni_dft_277.xyz + metrics: + - nodes/initialize/LoadDataFile_278/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_278 + initialize_LoadDataFile_279: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_279 + deps: + - dataset/Ru_Ni_dft_279.xyz + metrics: + - nodes/initialize/LoadDataFile_279/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_279 + initialize_LoadDataFile_28: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_28 + deps: + - dataset/Ru_Ni_dft_36.xyz + metrics: + - nodes/initialize/LoadDataFile_28/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_28 + initialize_LoadDataFile_280: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_280 + deps: + - dataset/Ru_Ni_dft_283.xyz + metrics: + - nodes/initialize/LoadDataFile_280/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_280 + initialize_LoadDataFile_281: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_281 + deps: + - dataset/Ru_Ni_dft_282.xyz + metrics: + - nodes/initialize/LoadDataFile_281/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_281 + initialize_LoadDataFile_282: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_282 + deps: + - dataset/Ru_Ni_dft_284.xyz + metrics: + - nodes/initialize/LoadDataFile_282/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_282 + initialize_LoadDataFile_283: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_283 + deps: + - dataset/Ru_Ni_dft_281.xyz + metrics: + - nodes/initialize/LoadDataFile_283/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_283 + initialize_LoadDataFile_284: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_284 + deps: + - dataset/Ru_Ni_dft_285.xyz + metrics: + - nodes/initialize/LoadDataFile_284/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_284 + initialize_LoadDataFile_285: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_285 + deps: + - dataset/Ru_Ni_dft_286.xyz + metrics: + - nodes/initialize/LoadDataFile_285/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_285 + initialize_LoadDataFile_286: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_286 + deps: + - dataset/Ru_Ni_dft_287.xyz + metrics: + - nodes/initialize/LoadDataFile_286/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_286 + initialize_LoadDataFile_287: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_287 + deps: + - dataset/Ru_Ni_dft_268.xyz + metrics: + - nodes/initialize/LoadDataFile_287/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_287 + initialize_LoadDataFile_288: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_288 + deps: + - dataset/Ru_Ni_dft_290.xyz + metrics: + - nodes/initialize/LoadDataFile_288/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_288 + initialize_LoadDataFile_289: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_289 + deps: + - dataset/Ru_Ni_dft_291.xyz + metrics: + - nodes/initialize/LoadDataFile_289/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_289 + initialize_LoadDataFile_29: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_29 + deps: + - dataset/Ru_Ni_dft_37.xyz + metrics: + - nodes/initialize/LoadDataFile_29/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_29 + initialize_LoadDataFile_290: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_290 + deps: + - dataset/Ru_Ni_dft_288.xyz + metrics: + - nodes/initialize/LoadDataFile_290/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_290 + initialize_LoadDataFile_291: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_291 + deps: + - dataset/Ru_Ni_dft_289.xyz + metrics: + - nodes/initialize/LoadDataFile_291/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_291 + initialize_LoadDataFile_292: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_292 + deps: + - dataset/Ru_Ni_dft_292.xyz + metrics: + - nodes/initialize/LoadDataFile_292/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_292 + initialize_LoadDataFile_293: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_293 + deps: + - dataset/Ru_Ni_dft_293.xyz + metrics: + - nodes/initialize/LoadDataFile_293/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_293 + initialize_LoadDataFile_294: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_294 + deps: + - dataset/Ru_Ni_dft_294.xyz + metrics: + - nodes/initialize/LoadDataFile_294/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_294 + initialize_LoadDataFile_295: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_295 + deps: + - dataset/Ru_Ni_dft_295.xyz + metrics: + - nodes/initialize/LoadDataFile_295/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_295 + initialize_LoadDataFile_296: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_296 + deps: + - dataset/Ru_Ni_dft_296.xyz + metrics: + - nodes/initialize/LoadDataFile_296/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_296 + initialize_LoadDataFile_297: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_297 + deps: + - dataset/Ru_Ni_dft_298.xyz + metrics: + - nodes/initialize/LoadDataFile_297/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_297 + initialize_LoadDataFile_298: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_298 + deps: + - dataset/Ru_Ni_dft_297.xyz + metrics: + - nodes/initialize/LoadDataFile_298/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_298 + initialize_LoadDataFile_299: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_299 + deps: + - dataset/Ru_Ni_dft_299.xyz + metrics: + - nodes/initialize/LoadDataFile_299/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_299 + initialize_LoadDataFile_3: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_3 + deps: + - dataset/Ru_Ni_dft_4.xyz + metrics: + - nodes/initialize/LoadDataFile_3/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_3 + initialize_LoadDataFile_30: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_30 + deps: + - dataset/Ru_Ni_dft_34.xyz + metrics: + - nodes/initialize/LoadDataFile_30/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_30 + initialize_LoadDataFile_300: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_300 + deps: + - dataset/Ru_Ni_dft_300.xyz + metrics: + - nodes/initialize/LoadDataFile_300/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_300 + initialize_LoadDataFile_301: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_301 + deps: + - dataset/Ru_Ni_dft_303.xyz + metrics: + - nodes/initialize/LoadDataFile_301/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_301 + initialize_LoadDataFile_302: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_302 + deps: + - dataset/Ru_Ni_dft_301.xyz + metrics: + - nodes/initialize/LoadDataFile_302/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_302 + initialize_LoadDataFile_303: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_303 + deps: + - dataset/Ru_Ni_dft_304.xyz + metrics: + - nodes/initialize/LoadDataFile_303/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_303 + initialize_LoadDataFile_304: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_304 + deps: + - dataset/Ru_Ni_dft_302.xyz + metrics: + - nodes/initialize/LoadDataFile_304/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_304 + initialize_LoadDataFile_305: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_305 + deps: + - dataset/Ru_Ni_dft_305.xyz + metrics: + - nodes/initialize/LoadDataFile_305/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_305 + initialize_LoadDataFile_306: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_306 + deps: + - dataset/Ru_Ni_dft_306.xyz + metrics: + - nodes/initialize/LoadDataFile_306/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_306 + initialize_LoadDataFile_307: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_307 + deps: + - dataset/Ru_Ni_dft_307.xyz + metrics: + - nodes/initialize/LoadDataFile_307/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_307 + initialize_LoadDataFile_308: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_308 + deps: + - dataset/Ru_Ni_dft_308.xyz + metrics: + - nodes/initialize/LoadDataFile_308/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_308 + initialize_LoadDataFile_309: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_309 + deps: + - dataset/Ru_Ni_dft_309.xyz + metrics: + - nodes/initialize/LoadDataFile_309/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_309 + initialize_LoadDataFile_31: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_31 + deps: + - dataset/Ru_Ni_dft_38.xyz + metrics: + - nodes/initialize/LoadDataFile_31/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_31 + initialize_LoadDataFile_310: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_310 + deps: + - dataset/Ru_Ni_dft_310.xyz + metrics: + - nodes/initialize/LoadDataFile_310/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_310 + initialize_LoadDataFile_311: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_311 + deps: + - dataset/Ru_Ni_dft_311.xyz + metrics: + - nodes/initialize/LoadDataFile_311/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_311 + initialize_LoadDataFile_312: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_312 + deps: + - dataset/Ru_Ni_dft_313.xyz + metrics: + - nodes/initialize/LoadDataFile_312/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_312 + initialize_LoadDataFile_313: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_313 + deps: + - dataset/Ru_Ni_dft_312.xyz + metrics: + - nodes/initialize/LoadDataFile_313/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_313 + initialize_LoadDataFile_314: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_314 + deps: + - dataset/Ru_Ni_dft_314.xyz + metrics: + - nodes/initialize/LoadDataFile_314/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_314 + initialize_LoadDataFile_315: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_315 + deps: + - dataset/Ru_Ni_dft_315.xyz + metrics: + - nodes/initialize/LoadDataFile_315/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_315 + initialize_LoadDataFile_316: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_316 + deps: + - dataset/Ru_Ni_dft_316.xyz + metrics: + - nodes/initialize/LoadDataFile_316/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_316 + initialize_LoadDataFile_317: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_317 + deps: + - dataset/Ru_Ni_dft_317.xyz + metrics: + - nodes/initialize/LoadDataFile_317/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_317 + initialize_LoadDataFile_318: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_318 + deps: + - dataset/Ru_Ni_dft_318.xyz + metrics: + - nodes/initialize/LoadDataFile_318/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_318 + initialize_LoadDataFile_319: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_319 + deps: + - dataset/Ru_Ni_dft_319.xyz + metrics: + - nodes/initialize/LoadDataFile_319/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_319 + initialize_LoadDataFile_32: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_32 + deps: + - dataset/Ru_Ni_dft_28.xyz + metrics: + - nodes/initialize/LoadDataFile_32/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_32 + initialize_LoadDataFile_320: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_320 + deps: + - dataset/Ru_Ni_dft_320.xyz + metrics: + - nodes/initialize/LoadDataFile_320/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_320 + initialize_LoadDataFile_321: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_321 + deps: + - dataset/Ru_Ni_dft_321.xyz + metrics: + - nodes/initialize/LoadDataFile_321/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_321 + initialize_LoadDataFile_322: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_322 + deps: + - dataset/Ru_Ni_dft_322.xyz + metrics: + - nodes/initialize/LoadDataFile_322/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_322 + initialize_LoadDataFile_323: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_323 + deps: + - dataset/Ru_Ni_dft_324.xyz + metrics: + - nodes/initialize/LoadDataFile_323/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_323 + initialize_LoadDataFile_324: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_324 + deps: + - dataset/Ru_Ni_dft_325.xyz + metrics: + - nodes/initialize/LoadDataFile_324/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_324 + initialize_LoadDataFile_325: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_325 + deps: + - dataset/Ru_Ni_dft_326.xyz + metrics: + - nodes/initialize/LoadDataFile_325/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_325 + initialize_LoadDataFile_326: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_326 + deps: + - dataset/Ru_Ni_dft_327.xyz + metrics: + - nodes/initialize/LoadDataFile_326/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_326 + initialize_LoadDataFile_327: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_327 + deps: + - dataset/Ru_Ni_dft_323.xyz + metrics: + - nodes/initialize/LoadDataFile_327/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_327 + initialize_LoadDataFile_328: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_328 + deps: + - dataset/Ru_Ni_dft_328.xyz + metrics: + - nodes/initialize/LoadDataFile_328/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_328 + initialize_LoadDataFile_329: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_329 + deps: + - dataset/Ru_Ni_dft_329.xyz + metrics: + - nodes/initialize/LoadDataFile_329/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_329 + initialize_LoadDataFile_33: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_33 + deps: + - dataset/Ru_Ni_dft_45.xyz + metrics: + - nodes/initialize/LoadDataFile_33/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_33 + initialize_LoadDataFile_330: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_330 + deps: + - dataset/Ru_Ni_dft_330.xyz + metrics: + - nodes/initialize/LoadDataFile_330/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_330 + initialize_LoadDataFile_331: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_331 + deps: + - dataset/Ru_Ni_dft_331.xyz + metrics: + - nodes/initialize/LoadDataFile_331/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_331 + initialize_LoadDataFile_332: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_332 + deps: + - dataset/Ru_Ni_dft_332.xyz + metrics: + - nodes/initialize/LoadDataFile_332/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_332 + initialize_LoadDataFile_333: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_333 + deps: + - dataset/Ru_Ni_dft_333.xyz + metrics: + - nodes/initialize/LoadDataFile_333/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_333 + initialize_LoadDataFile_334: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_334 + deps: + - dataset/Ru_Ni_dft_335.xyz + metrics: + - nodes/initialize/LoadDataFile_334/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_334 + initialize_LoadDataFile_335: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_335 + deps: + - dataset/Ru_Ni_dft_334.xyz + metrics: + - nodes/initialize/LoadDataFile_335/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_335 + initialize_LoadDataFile_336: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_336 + deps: + - dataset/Ru_Ni_dft_336.xyz + metrics: + - nodes/initialize/LoadDataFile_336/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_336 + initialize_LoadDataFile_337: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_337 + deps: + - dataset/Ru_Ni_dft_337.xyz + metrics: + - nodes/initialize/LoadDataFile_337/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_337 + initialize_LoadDataFile_338: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_338 + deps: + - dataset/Ru_Ni_dft_338.xyz + metrics: + - nodes/initialize/LoadDataFile_338/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_338 + initialize_LoadDataFile_339: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_339 + deps: + - dataset/Ru_Ni_dft_339.xyz + metrics: + - nodes/initialize/LoadDataFile_339/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_339 + initialize_LoadDataFile_34: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_34 + deps: + - dataset/Ru_Ni_dft_39.xyz + metrics: + - nodes/initialize/LoadDataFile_34/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_34 + initialize_LoadDataFile_340: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_340 + deps: + - dataset/Ru_Ni_dft_340.xyz + metrics: + - nodes/initialize/LoadDataFile_340/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_340 + initialize_LoadDataFile_341: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_341 + deps: + - dataset/Ru_Ni_dft_341.xyz + metrics: + - nodes/initialize/LoadDataFile_341/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_341 + initialize_LoadDataFile_342: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_342 + deps: + - dataset/Ru_Ni_dft_342.xyz + metrics: + - nodes/initialize/LoadDataFile_342/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_342 + initialize_LoadDataFile_343: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_343 + deps: + - dataset/Ru_Ni_dft_343.xyz + metrics: + - nodes/initialize/LoadDataFile_343/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_343 + initialize_LoadDataFile_344: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_344 + deps: + - dataset/Ru_Ni_dft_344.xyz + metrics: + - nodes/initialize/LoadDataFile_344/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_344 + initialize_LoadDataFile_345: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_345 + deps: + - dataset/Ru_Ni_dft_345.xyz + metrics: + - nodes/initialize/LoadDataFile_345/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_345 + initialize_LoadDataFile_346: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_346 + deps: + - dataset/Ru_Ni_dft_346.xyz + metrics: + - nodes/initialize/LoadDataFile_346/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_346 + initialize_LoadDataFile_347: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_347 + deps: + - dataset/Ru_Ni_dft_347.xyz + metrics: + - nodes/initialize/LoadDataFile_347/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_347 + initialize_LoadDataFile_348: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_348 + deps: + - dataset/Ru_Ni_dft_348.xyz + metrics: + - nodes/initialize/LoadDataFile_348/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_348 + initialize_LoadDataFile_349: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_349 + deps: + - dataset/Ru_Ni_dft_349.xyz + metrics: + - nodes/initialize/LoadDataFile_349/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_349 + initialize_LoadDataFile_35: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_35 + deps: + - dataset/Ru_Ni_dft_41.xyz + metrics: + - nodes/initialize/LoadDataFile_35/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_35 + initialize_LoadDataFile_350: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_350 + deps: + - dataset/Ru_Ni_dft_350.xyz + metrics: + - nodes/initialize/LoadDataFile_350/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_350 + initialize_LoadDataFile_351: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_351 + deps: + - dataset/Ru_Ni_dft_351.xyz + metrics: + - nodes/initialize/LoadDataFile_351/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_351 + initialize_LoadDataFile_352: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_352 + deps: + - dataset/Ru_Ni_dft_352.xyz + metrics: + - nodes/initialize/LoadDataFile_352/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_352 + initialize_LoadDataFile_353: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_353 + deps: + - dataset/Ru_Ni_dft_354.xyz + metrics: + - nodes/initialize/LoadDataFile_353/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_353 + initialize_LoadDataFile_354: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_354 + deps: + - dataset/Ru_Ni_dft_353.xyz + metrics: + - nodes/initialize/LoadDataFile_354/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_354 + initialize_LoadDataFile_355: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_355 + deps: + - dataset/Ru_Ni_dft_355.xyz + metrics: + - nodes/initialize/LoadDataFile_355/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_355 + initialize_LoadDataFile_356: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_356 + deps: + - dataset/Ru_Ni_dft_356.xyz + metrics: + - nodes/initialize/LoadDataFile_356/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_356 + initialize_LoadDataFile_357: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_357 + deps: + - dataset/Ru_Ni_dft_358.xyz + metrics: + - nodes/initialize/LoadDataFile_357/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_357 + initialize_LoadDataFile_358: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_358 + deps: + - dataset/Ru_Ni_dft_357.xyz + metrics: + - nodes/initialize/LoadDataFile_358/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_358 + initialize_LoadDataFile_359: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_359 + deps: + - dataset/Ru_Ni_dft_359.xyz + metrics: + - nodes/initialize/LoadDataFile_359/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_359 + initialize_LoadDataFile_36: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_36 + deps: + - dataset/Ru_Ni_dft_30.xyz + metrics: + - nodes/initialize/LoadDataFile_36/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_36 + initialize_LoadDataFile_360: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_360 + deps: + - dataset/Ru_Ni_dft_360.xyz + metrics: + - nodes/initialize/LoadDataFile_360/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_360 + initialize_LoadDataFile_361: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_361 + deps: + - dataset/Ru_Ni_dft_361.xyz + metrics: + - nodes/initialize/LoadDataFile_361/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_361 + initialize_LoadDataFile_362: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_362 + deps: + - dataset/Ru_Ni_dft_362.xyz + metrics: + - nodes/initialize/LoadDataFile_362/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_362 + initialize_LoadDataFile_363: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_363 + deps: + - dataset/Ru_Ni_dft_363.xyz + metrics: + - nodes/initialize/LoadDataFile_363/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_363 + initialize_LoadDataFile_364: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_364 + deps: + - dataset/Ru_Ni_dft_364.xyz + metrics: + - nodes/initialize/LoadDataFile_364/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_364 + initialize_LoadDataFile_365: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_365 + deps: + - dataset/Ru_Ni_dft_365.xyz + metrics: + - nodes/initialize/LoadDataFile_365/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_365 + initialize_LoadDataFile_366: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_366 + deps: + - dataset/Ru_Ni_dft_366.xyz + metrics: + - nodes/initialize/LoadDataFile_366/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_366 + initialize_LoadDataFile_367: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_367 + deps: + - dataset/Ru_Ni_dft_367.xyz + metrics: + - nodes/initialize/LoadDataFile_367/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_367 + initialize_LoadDataFile_368: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_368 + deps: + - dataset/Ru_Ni_dft_368.xyz + metrics: + - nodes/initialize/LoadDataFile_368/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_368 + initialize_LoadDataFile_369: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_369 + deps: + - dataset/Ru_Ni_dft_369.xyz + metrics: + - nodes/initialize/LoadDataFile_369/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_369 + initialize_LoadDataFile_37: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_37 + deps: + - dataset/Ru_Ni_dft_55.xyz + metrics: + - nodes/initialize/LoadDataFile_37/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_37 + initialize_LoadDataFile_370: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_370 + deps: + - dataset/Ru_Ni_dft_371.xyz + metrics: + - nodes/initialize/LoadDataFile_370/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_370 + initialize_LoadDataFile_371: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_371 + deps: + - dataset/Ru_Ni_dft_370.xyz + metrics: + - nodes/initialize/LoadDataFile_371/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_371 + initialize_LoadDataFile_372: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_372 + deps: + - dataset/Ru_Ni_dft_372.xyz + metrics: + - nodes/initialize/LoadDataFile_372/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_372 + initialize_LoadDataFile_373: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_373 + deps: + - dataset/Ru_Ni_dft_374.xyz + metrics: + - nodes/initialize/LoadDataFile_373/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_373 + initialize_LoadDataFile_374: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_374 + deps: + - dataset/Ru_Ni_dft_375.xyz + metrics: + - nodes/initialize/LoadDataFile_374/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_374 + initialize_LoadDataFile_375: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_375 + deps: + - dataset/Ru_Ni_dft_373.xyz + metrics: + - nodes/initialize/LoadDataFile_375/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_375 + initialize_LoadDataFile_376: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_376 + deps: + - dataset/Ru_Ni_dft_377.xyz + metrics: + - nodes/initialize/LoadDataFile_376/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_376 + initialize_LoadDataFile_377: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_377 + deps: + - dataset/Ru_Ni_dft_378.xyz + metrics: + - nodes/initialize/LoadDataFile_377/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_377 + initialize_LoadDataFile_378: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_378 + deps: + - dataset/Ru_Ni_dft_376.xyz + metrics: + - nodes/initialize/LoadDataFile_378/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_378 + initialize_LoadDataFile_379: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_379 + deps: + - dataset/Ru_Ni_dft_379.xyz + metrics: + - nodes/initialize/LoadDataFile_379/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_379 + initialize_LoadDataFile_38: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_38 + deps: + - dataset/Ru_Ni_dft_57.xyz + metrics: + - nodes/initialize/LoadDataFile_38/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_38 + initialize_LoadDataFile_380: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_380 + deps: + - dataset/Ru_Ni_dft_380.xyz + metrics: + - nodes/initialize/LoadDataFile_380/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_380 + initialize_LoadDataFile_381: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_381 + deps: + - dataset/Ru_Ni_dft_381.xyz + metrics: + - nodes/initialize/LoadDataFile_381/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_381 + initialize_LoadDataFile_382: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_382 + deps: + - dataset/Ru_Ni_dft_382.xyz + metrics: + - nodes/initialize/LoadDataFile_382/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_382 + initialize_LoadDataFile_383: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_383 + deps: + - dataset/Ru_Ni_dft_383.xyz + metrics: + - nodes/initialize/LoadDataFile_383/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_383 + initialize_LoadDataFile_384: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_384 + deps: + - dataset/Ru_Ni_dft_384.xyz + metrics: + - nodes/initialize/LoadDataFile_384/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_384 + initialize_LoadDataFile_385: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_385 + deps: + - dataset/Ru_Ni_dft_385.xyz + metrics: + - nodes/initialize/LoadDataFile_385/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_385 + initialize_LoadDataFile_386: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_386 + deps: + - dataset/Ru_Ni_dft_386.xyz + metrics: + - nodes/initialize/LoadDataFile_386/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_386 + initialize_LoadDataFile_387: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_387 + deps: + - dataset/Ru_Ni_dft_387.xyz + metrics: + - nodes/initialize/LoadDataFile_387/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_387 + initialize_LoadDataFile_388: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_388 + deps: + - dataset/Ru_Ni_dft_388.xyz + metrics: + - nodes/initialize/LoadDataFile_388/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_388 + initialize_LoadDataFile_389: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_389 + deps: + - dataset/Ru_Ni_dft_389.xyz + metrics: + - nodes/initialize/LoadDataFile_389/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_389 + initialize_LoadDataFile_39: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_39 + deps: + - dataset/Ru_Ni_dft_49.xyz + metrics: + - nodes/initialize/LoadDataFile_39/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_39 + initialize_LoadDataFile_390: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_390 + deps: + - dataset/Ru_Ni_dft_390.xyz + metrics: + - nodes/initialize/LoadDataFile_390/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_390 + initialize_LoadDataFile_391: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_391 + deps: + - dataset/Ru_Ni_dft_391.xyz + metrics: + - nodes/initialize/LoadDataFile_391/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_391 + initialize_LoadDataFile_392: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_392 + deps: + - dataset/Ru_Ni_dft_392.xyz + metrics: + - nodes/initialize/LoadDataFile_392/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_392 + initialize_LoadDataFile_393: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_393 + deps: + - dataset/Ru_Ni_dft_393.xyz + metrics: + - nodes/initialize/LoadDataFile_393/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_393 + initialize_LoadDataFile_394: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_394 + deps: + - dataset/Ru_Ni_dft_394.xyz + metrics: + - nodes/initialize/LoadDataFile_394/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_394 + initialize_LoadDataFile_395: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_395 + deps: + - dataset/Ru_Ni_dft_395.xyz + metrics: + - nodes/initialize/LoadDataFile_395/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_395 + initialize_LoadDataFile_396: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_396 + deps: + - dataset/Ru_Ni_dft_396.xyz + metrics: + - nodes/initialize/LoadDataFile_396/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_396 + initialize_LoadDataFile_397: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_397 + deps: + - dataset/Ru_Ni_dft_398.xyz + metrics: + - nodes/initialize/LoadDataFile_397/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_397 + initialize_LoadDataFile_398: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_398 + deps: + - dataset/Ru_Ni_dft_397.xyz + metrics: + - nodes/initialize/LoadDataFile_398/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_398 + initialize_LoadDataFile_399: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_399 + deps: + - dataset/Ru_Ni_dft_399.xyz + metrics: + - nodes/initialize/LoadDataFile_399/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_399 + initialize_LoadDataFile_4: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_4 + deps: + - dataset/Ru_Ni_dft_5.xyz + metrics: + - nodes/initialize/LoadDataFile_4/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_4 + initialize_LoadDataFile_40: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_40 + deps: + - dataset/Ru_Ni_dft_44.xyz + metrics: + - nodes/initialize/LoadDataFile_40/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_40 + initialize_LoadDataFile_400: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_400 + deps: + - dataset/Ru_Ni_dft_400.xyz + metrics: + - nodes/initialize/LoadDataFile_400/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_400 + initialize_LoadDataFile_401: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_401 + deps: + - dataset/Ru_Ni_dft_401.xyz + metrics: + - nodes/initialize/LoadDataFile_401/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_401 + initialize_LoadDataFile_402: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_402 + deps: + - dataset/Ru_Ni_dft_402.xyz + metrics: + - nodes/initialize/LoadDataFile_402/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_402 + initialize_LoadDataFile_403: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_403 + deps: + - dataset/Ru_Ni_dft_403.xyz + metrics: + - nodes/initialize/LoadDataFile_403/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_403 + initialize_LoadDataFile_404: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_404 + deps: + - dataset/Ru_Ni_dft_405.xyz + metrics: + - nodes/initialize/LoadDataFile_404/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_404 + initialize_LoadDataFile_405: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_405 + deps: + - dataset/Ru_Ni_dft_404.xyz + metrics: + - nodes/initialize/LoadDataFile_405/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_405 + initialize_LoadDataFile_406: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_406 + deps: + - dataset/Ru_Ni_dft_406.xyz + metrics: + - nodes/initialize/LoadDataFile_406/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_406 + initialize_LoadDataFile_407: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_407 + deps: + - dataset/Ru_Ni_dft_407.xyz + metrics: + - nodes/initialize/LoadDataFile_407/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_407 + initialize_LoadDataFile_408: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_408 + deps: + - dataset/Ru_Ni_dft_408.xyz + metrics: + - nodes/initialize/LoadDataFile_408/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_408 + initialize_LoadDataFile_409: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_409 + deps: + - dataset/Ru_Ni_dft_409.xyz + metrics: + - nodes/initialize/LoadDataFile_409/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_409 + initialize_LoadDataFile_41: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_41 + deps: + - dataset/Ru_Ni_dft_48.xyz + metrics: + - nodes/initialize/LoadDataFile_41/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_41 + initialize_LoadDataFile_410: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_410 + deps: + - dataset/Ru_Ni_dft_410.xyz + metrics: + - nodes/initialize/LoadDataFile_410/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_410 + initialize_LoadDataFile_411: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_411 + deps: + - dataset/Ru_Ni_dft_412.xyz + metrics: + - nodes/initialize/LoadDataFile_411/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_411 + initialize_LoadDataFile_412: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_412 + deps: + - dataset/Ru_Ni_dft_411.xyz + metrics: + - nodes/initialize/LoadDataFile_412/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_412 + initialize_LoadDataFile_413: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_413 + deps: + - dataset/Ru_Ni_dft_413.xyz + metrics: + - nodes/initialize/LoadDataFile_413/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_413 + initialize_LoadDataFile_414: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_414 + deps: + - dataset/Ru_Ni_dft_414.xyz + metrics: + - nodes/initialize/LoadDataFile_414/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_414 + initialize_LoadDataFile_415: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_415 + deps: + - dataset/Ru_Ni_dft_415.xyz + metrics: + - nodes/initialize/LoadDataFile_415/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_415 + initialize_LoadDataFile_416: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_416 + deps: + - dataset/Ru_Ni_dft_417.xyz + metrics: + - nodes/initialize/LoadDataFile_416/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_416 + initialize_LoadDataFile_417: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_417 + deps: + - dataset/Ru_Ni_dft_416.xyz + metrics: + - nodes/initialize/LoadDataFile_417/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_417 + initialize_LoadDataFile_418: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_418 + deps: + - dataset/Ru_Ni_dft_418.xyz + metrics: + - nodes/initialize/LoadDataFile_418/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_418 + initialize_LoadDataFile_419: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_419 + deps: + - dataset/Ru_Ni_dft_420.xyz + metrics: + - nodes/initialize/LoadDataFile_419/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_419 + initialize_LoadDataFile_42: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_42 + deps: + - dataset/Ru_Ni_dft_54.xyz + metrics: + - nodes/initialize/LoadDataFile_42/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_42 + initialize_LoadDataFile_420: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_420 + deps: + - dataset/Ru_Ni_dft_419.xyz + metrics: + - nodes/initialize/LoadDataFile_420/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_420 + initialize_LoadDataFile_421: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_421 + deps: + - dataset/Ru_Ni_dft_421.xyz + metrics: + - nodes/initialize/LoadDataFile_421/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_421 + initialize_LoadDataFile_422: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_422 + deps: + - dataset/Ru_Ni_dft_422.xyz + metrics: + - nodes/initialize/LoadDataFile_422/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_422 + initialize_LoadDataFile_423: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_423 + deps: + - dataset/Ru_Ni_dft_424.xyz + metrics: + - nodes/initialize/LoadDataFile_423/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_423 + initialize_LoadDataFile_424: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_424 + deps: + - dataset/Ru_Ni_dft_423.xyz + metrics: + - nodes/initialize/LoadDataFile_424/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_424 + initialize_LoadDataFile_425: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_425 + deps: + - dataset/Ru_Ni_dft_425.xyz + metrics: + - nodes/initialize/LoadDataFile_425/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_425 + initialize_LoadDataFile_426: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_426 + deps: + - dataset/Ru_Ni_dft_426.xyz + metrics: + - nodes/initialize/LoadDataFile_426/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_426 + initialize_LoadDataFile_427: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_427 + deps: + - dataset/Ru_Ni_dft_427.xyz + metrics: + - nodes/initialize/LoadDataFile_427/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_427 + initialize_LoadDataFile_428: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_428 + deps: + - dataset/Ru_Ni_dft_429.xyz + metrics: + - nodes/initialize/LoadDataFile_428/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_428 + initialize_LoadDataFile_429: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_429 + deps: + - dataset/Ru_Ni_dft_428.xyz + metrics: + - nodes/initialize/LoadDataFile_429/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_429 + initialize_LoadDataFile_43: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_43 + deps: + - dataset/Ru_Ni_dft_60.xyz + metrics: + - nodes/initialize/LoadDataFile_43/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_43 + initialize_LoadDataFile_430: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_430 + deps: + - dataset/Ru_Ni_dft_430.xyz + metrics: + - nodes/initialize/LoadDataFile_430/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_430 + initialize_LoadDataFile_431: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_431 + deps: + - dataset/Ru_Ni_dft_431.xyz + metrics: + - nodes/initialize/LoadDataFile_431/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_431 + initialize_LoadDataFile_432: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_432 + deps: + - dataset/Ru_Ni_dft_432.xyz + metrics: + - nodes/initialize/LoadDataFile_432/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_432 + initialize_LoadDataFile_433: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_433 + deps: + - dataset/Ru_Ni_dft_434.xyz + metrics: + - nodes/initialize/LoadDataFile_433/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_433 + initialize_LoadDataFile_434: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_434 + deps: + - dataset/Ru_Ni_dft_433.xyz + metrics: + - nodes/initialize/LoadDataFile_434/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_434 + initialize_LoadDataFile_435: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_435 + deps: + - dataset/Ru_Ni_dft_435.xyz + metrics: + - nodes/initialize/LoadDataFile_435/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_435 + initialize_LoadDataFile_436: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_436 + deps: + - dataset/Ru_Ni_dft_436.xyz + metrics: + - nodes/initialize/LoadDataFile_436/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_436 + initialize_LoadDataFile_437: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_437 + deps: + - dataset/Ru_Ni_dft_437.xyz + metrics: + - nodes/initialize/LoadDataFile_437/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_437 + initialize_LoadDataFile_438: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_438 + deps: + - dataset/Ru_Ni_dft_439.xyz + metrics: + - nodes/initialize/LoadDataFile_438/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_438 + initialize_LoadDataFile_439: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_439 + deps: + - dataset/Ru_Ni_dft_440.xyz + metrics: + - nodes/initialize/LoadDataFile_439/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_439 + initialize_LoadDataFile_44: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_44 + deps: + - dataset/Ru_Ni_dft_51.xyz + metrics: + - nodes/initialize/LoadDataFile_44/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_44 + initialize_LoadDataFile_440: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_440 + deps: + - dataset/Ru_Ni_dft_438.xyz + metrics: + - nodes/initialize/LoadDataFile_440/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_440 + initialize_LoadDataFile_441: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_441 + deps: + - dataset/Ru_Ni_dft_441.xyz + metrics: + - nodes/initialize/LoadDataFile_441/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_441 + initialize_LoadDataFile_442: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_442 + deps: + - dataset/Ru_Ni_dft_442.xyz + metrics: + - nodes/initialize/LoadDataFile_442/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_442 + initialize_LoadDataFile_443: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_443 + deps: + - dataset/Ru_Ni_dft_443.xyz + metrics: + - nodes/initialize/LoadDataFile_443/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_443 + initialize_LoadDataFile_444: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_444 + deps: + - dataset/Ru_Ni_dft_444.xyz + metrics: + - nodes/initialize/LoadDataFile_444/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_444 + initialize_LoadDataFile_445: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_445 + deps: + - dataset/Ru_Ni_dft_445.xyz + metrics: + - nodes/initialize/LoadDataFile_445/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_445 + initialize_LoadDataFile_446: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_446 + deps: + - dataset/Ru_Ni_dft_446.xyz + metrics: + - nodes/initialize/LoadDataFile_446/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_446 + initialize_LoadDataFile_447: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_447 + deps: + - dataset/Ru_Ni_dft_447.xyz + metrics: + - nodes/initialize/LoadDataFile_447/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_447 + initialize_LoadDataFile_448: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_448 + deps: + - dataset/Ru_Ni_dft_448.xyz + metrics: + - nodes/initialize/LoadDataFile_448/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_448 + initialize_LoadDataFile_449: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_449 + deps: + - dataset/Ru_Ni_dft_449.xyz + metrics: + - nodes/initialize/LoadDataFile_449/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_449 + initialize_LoadDataFile_45: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_45 + deps: + - dataset/Ru_Ni_dft_64.xyz + metrics: + - nodes/initialize/LoadDataFile_45/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_45 + initialize_LoadDataFile_450: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_450 + deps: + - dataset/Ru_Ni_dft_450.xyz + metrics: + - nodes/initialize/LoadDataFile_450/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_450 + initialize_LoadDataFile_451: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_451 + deps: + - dataset/Ru_Ni_dft_451.xyz + metrics: + - nodes/initialize/LoadDataFile_451/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_451 + initialize_LoadDataFile_452: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_452 + deps: + - dataset/Ru_Ni_dft_452.xyz + metrics: + - nodes/initialize/LoadDataFile_452/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_452 + initialize_LoadDataFile_453: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_453 + deps: + - dataset/Ru_Ni_dft_453.xyz + metrics: + - nodes/initialize/LoadDataFile_453/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_453 + initialize_LoadDataFile_454: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_454 + deps: + - dataset/Ru_Ni_dft_454.xyz + metrics: + - nodes/initialize/LoadDataFile_454/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_454 + initialize_LoadDataFile_455: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_455 + deps: + - dataset/Ru_Ni_dft_455.xyz + metrics: + - nodes/initialize/LoadDataFile_455/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_455 + initialize_LoadDataFile_456: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_456 + deps: + - dataset/Ru_Ni_dft_456.xyz + metrics: + - nodes/initialize/LoadDataFile_456/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_456 + initialize_LoadDataFile_457: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_457 + deps: + - dataset/Ru_Ni_dft_457.xyz + metrics: + - nodes/initialize/LoadDataFile_457/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_457 + initialize_LoadDataFile_458: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_458 + deps: + - dataset/Ru_Ni_dft_458.xyz + metrics: + - nodes/initialize/LoadDataFile_458/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_458 + initialize_LoadDataFile_459: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_459 + deps: + - dataset/Ru_Ni_dft_459.xyz + metrics: + - nodes/initialize/LoadDataFile_459/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_459 + initialize_LoadDataFile_46: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_46 + deps: + - dataset/Ru_Ni_dft_63.xyz + metrics: + - nodes/initialize/LoadDataFile_46/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_46 + initialize_LoadDataFile_460: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_460 + deps: + - dataset/Ru_Ni_dft_460.xyz + metrics: + - nodes/initialize/LoadDataFile_460/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_460 + initialize_LoadDataFile_461: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_461 + deps: + - dataset/Ru_Ni_dft_461.xyz + metrics: + - nodes/initialize/LoadDataFile_461/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_461 + initialize_LoadDataFile_462: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_462 + deps: + - dataset/Ru_Ni_dft_462.xyz + metrics: + - nodes/initialize/LoadDataFile_462/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_462 + initialize_LoadDataFile_463: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_463 + deps: + - dataset/Ru_Ni_dft_463.xyz + metrics: + - nodes/initialize/LoadDataFile_463/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_463 + initialize_LoadDataFile_464: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_464 + deps: + - dataset/Ru_Ni_dft_464.xyz + metrics: + - nodes/initialize/LoadDataFile_464/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_464 + initialize_LoadDataFile_465: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_465 + deps: + - dataset/Ru_Ni_dft_465.xyz + metrics: + - nodes/initialize/LoadDataFile_465/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_465 + initialize_LoadDataFile_466: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_466 + deps: + - dataset/Ru_Ni_dft_466.xyz + metrics: + - nodes/initialize/LoadDataFile_466/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_466 + initialize_LoadDataFile_467: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_467 + deps: + - dataset/Ru_Ni_dft_467.xyz + metrics: + - nodes/initialize/LoadDataFile_467/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_467 + initialize_LoadDataFile_468: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_468 + deps: + - dataset/Ru_Ni_dft_468.xyz + metrics: + - nodes/initialize/LoadDataFile_468/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_468 + initialize_LoadDataFile_469: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_469 + deps: + - dataset/Ru_Ni_dft_469.xyz + metrics: + - nodes/initialize/LoadDataFile_469/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_469 + initialize_LoadDataFile_47: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_47 + deps: + - dataset/Ru_Ni_dft_70.xyz + metrics: + - nodes/initialize/LoadDataFile_47/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_47 + initialize_LoadDataFile_470: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_470 + deps: + - dataset/Ru_Ni_dft_470.xyz + metrics: + - nodes/initialize/LoadDataFile_470/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_470 + initialize_LoadDataFile_471: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_471 + deps: + - dataset/Ru_Ni_dft_472.xyz + metrics: + - nodes/initialize/LoadDataFile_471/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_471 + initialize_LoadDataFile_472: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_472 + deps: + - dataset/Ru_Ni_dft_471.xyz + metrics: + - nodes/initialize/LoadDataFile_472/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_472 + initialize_LoadDataFile_473: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_473 + deps: + - dataset/Ru_Ni_dft_474.xyz + metrics: + - nodes/initialize/LoadDataFile_473/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_473 + initialize_LoadDataFile_474: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_474 + deps: + - dataset/Ru_Ni_dft_473.xyz + metrics: + - nodes/initialize/LoadDataFile_474/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_474 + initialize_LoadDataFile_475: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_475 + deps: + - dataset/Ru_Ni_dft_475.xyz + metrics: + - nodes/initialize/LoadDataFile_475/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_475 + initialize_LoadDataFile_476: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_476 + deps: + - dataset/Ru_Ni_dft_476.xyz + metrics: + - nodes/initialize/LoadDataFile_476/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_476 + initialize_LoadDataFile_477: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_477 + deps: + - dataset/Ru_Ni_dft_477.xyz + metrics: + - nodes/initialize/LoadDataFile_477/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_477 + initialize_LoadDataFile_478: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_478 + deps: + - dataset/Ru_Ni_dft_478.xyz + metrics: + - nodes/initialize/LoadDataFile_478/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_478 + initialize_LoadDataFile_479: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_479 + deps: + - dataset/Ru_Ni_dft_479.xyz + metrics: + - nodes/initialize/LoadDataFile_479/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_479 + initialize_LoadDataFile_48: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_48 + deps: + - dataset/Ru_Ni_dft_50.xyz + metrics: + - nodes/initialize/LoadDataFile_48/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_48 + initialize_LoadDataFile_480: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_480 + deps: + - dataset/Ru_Ni_dft_480.xyz + metrics: + - nodes/initialize/LoadDataFile_480/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_480 + initialize_LoadDataFile_481: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_481 + deps: + - dataset/Ru_Ni_dft_481.xyz + metrics: + - nodes/initialize/LoadDataFile_481/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_481 + initialize_LoadDataFile_482: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_482 + deps: + - dataset/Ru_Ni_dft_482.xyz + metrics: + - nodes/initialize/LoadDataFile_482/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_482 + initialize_LoadDataFile_483: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_483 + deps: + - dataset/Ru_Ni_dft_483.xyz + metrics: + - nodes/initialize/LoadDataFile_483/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_483 + initialize_LoadDataFile_484: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_484 + deps: + - dataset/Ru_Ni_dft_484.xyz + metrics: + - nodes/initialize/LoadDataFile_484/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_484 + initialize_LoadDataFile_485: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_485 + deps: + - dataset/Ru_Ni_dft_485.xyz + metrics: + - nodes/initialize/LoadDataFile_485/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_485 + initialize_LoadDataFile_486: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_486 + deps: + - dataset/Ru_Ni_dft_486.xyz + metrics: + - nodes/initialize/LoadDataFile_486/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_486 + initialize_LoadDataFile_487: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_487 + deps: + - dataset/Ru_Ni_dft_487.xyz + metrics: + - nodes/initialize/LoadDataFile_487/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_487 + initialize_LoadDataFile_488: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_488 + deps: + - dataset/Ru_Ni_dft_488.xyz + metrics: + - nodes/initialize/LoadDataFile_488/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_488 + initialize_LoadDataFile_489: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_489 + deps: + - dataset/Ru_Ni_dft_489.xyz + metrics: + - nodes/initialize/LoadDataFile_489/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_489 + initialize_LoadDataFile_49: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_49 + deps: + - dataset/Ru_Ni_dft_42.xyz + metrics: + - nodes/initialize/LoadDataFile_49/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_49 + initialize_LoadDataFile_490: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_490 + deps: + - dataset/Ru_Ni_dft_490.xyz + metrics: + - nodes/initialize/LoadDataFile_490/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_490 + initialize_LoadDataFile_491: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_491 + deps: + - dataset/Ru_Ni_dft_491.xyz + metrics: + - nodes/initialize/LoadDataFile_491/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_491 + initialize_LoadDataFile_492: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_492 + deps: + - dataset/Ru_Ni_dft_493.xyz + metrics: + - nodes/initialize/LoadDataFile_492/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_492 + initialize_LoadDataFile_493: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_493 + deps: + - dataset/Ru_Ni_dft_492.xyz + metrics: + - nodes/initialize/LoadDataFile_493/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_493 + initialize_LoadDataFile_494: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_494 + deps: + - dataset/Ru_Ni_dft_494.xyz + metrics: + - nodes/initialize/LoadDataFile_494/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_494 + initialize_LoadDataFile_495: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_495 + deps: + - dataset/Ru_Ni_dft_495.xyz + metrics: + - nodes/initialize/LoadDataFile_495/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_495 + initialize_LoadDataFile_496: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_496 + deps: + - dataset/Ru_Ni_dft_496.xyz + metrics: + - nodes/initialize/LoadDataFile_496/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_496 + initialize_LoadDataFile_497: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_497 + deps: + - dataset/Ru_Ni_dft_497.xyz + metrics: + - nodes/initialize/LoadDataFile_497/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_497 + initialize_LoadDataFile_498: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_498 + deps: + - dataset/Ru_Ni_dft_498.xyz + metrics: + - nodes/initialize/LoadDataFile_498/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_498 + initialize_LoadDataFile_5: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_5 + deps: + - dataset/Ru_Ni_dft_6.xyz + metrics: + - nodes/initialize/LoadDataFile_5/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_5 + initialize_LoadDataFile_50: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_50 + deps: + - dataset/Ru_Ni_dft_79.xyz + metrics: + - nodes/initialize/LoadDataFile_50/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_50 + initialize_LoadDataFile_51: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_51 + deps: + - dataset/Ru_Ni_dft_0.xyz + metrics: + - nodes/initialize/LoadDataFile_51/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_51 + initialize_LoadDataFile_52: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_52 + deps: + - dataset/Ru_Ni_dft_68.xyz + metrics: + - nodes/initialize/LoadDataFile_52/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_52 + initialize_LoadDataFile_53: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_53 + deps: + - dataset/Ru_Ni_dft_53.xyz + metrics: + - nodes/initialize/LoadDataFile_53/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_53 + initialize_LoadDataFile_54: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_54 + deps: + - dataset/Ru_Ni_dft_59.xyz + metrics: + - nodes/initialize/LoadDataFile_54/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_54 + initialize_LoadDataFile_55: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_55 + deps: + - dataset/Ru_Ni_dft_31.xyz + metrics: + - nodes/initialize/LoadDataFile_55/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_55 + initialize_LoadDataFile_56: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_56 + deps: + - dataset/Ru_Ni_dft_76.xyz + metrics: + - nodes/initialize/LoadDataFile_56/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_56 + initialize_LoadDataFile_57: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_57 + deps: + - dataset/Ru_Ni_dft_89.xyz + metrics: + - nodes/initialize/LoadDataFile_57/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_57 + initialize_LoadDataFile_58: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_58 + deps: + - dataset/Ru_Ni_dft_82.xyz + metrics: + - nodes/initialize/LoadDataFile_58/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_58 + initialize_LoadDataFile_59: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_59 + deps: + - dataset/Ru_Ni_dft_81.xyz + metrics: + - nodes/initialize/LoadDataFile_59/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_59 + initialize_LoadDataFile_6: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_6 + deps: + - dataset/Ru_Ni_dft_7.xyz + metrics: + - nodes/initialize/LoadDataFile_6/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_6 + initialize_LoadDataFile_60: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_60 + deps: + - dataset/Ru_Ni_dft_46.xyz + metrics: + - nodes/initialize/LoadDataFile_60/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_60 + initialize_LoadDataFile_61: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_61 + deps: + - dataset/Ru_Ni_dft_104.xyz + metrics: + - nodes/initialize/LoadDataFile_61/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_61 + initialize_LoadDataFile_62: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_62 + deps: + - dataset/Ru_Ni_dft_29.xyz + metrics: + - nodes/initialize/LoadDataFile_62/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_62 + initialize_LoadDataFile_63: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_63 + deps: + - dataset/Ru_Ni_dft_69.xyz + metrics: + - nodes/initialize/LoadDataFile_63/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_63 + initialize_LoadDataFile_64: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_64 + deps: + - dataset/Ru_Ni_dft_75.xyz + metrics: + - nodes/initialize/LoadDataFile_64/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_64 + initialize_LoadDataFile_65: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_65 + deps: + - dataset/Ru_Ni_dft_62.xyz + metrics: + - nodes/initialize/LoadDataFile_65/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_65 + initialize_LoadDataFile_66: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_66 + deps: + - dataset/Ru_Ni_dft_43.xyz + metrics: + - nodes/initialize/LoadDataFile_66/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_66 + initialize_LoadDataFile_67: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_67 + deps: + - dataset/Ru_Ni_dft_35.xyz + metrics: + - nodes/initialize/LoadDataFile_67/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_67 + initialize_LoadDataFile_68: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_68 + deps: + - dataset/Ru_Ni_dft_33.xyz + metrics: + - nodes/initialize/LoadDataFile_68/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_68 + initialize_LoadDataFile_69: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_69 + deps: + - dataset/Ru_Ni_dft_93.xyz + metrics: + - nodes/initialize/LoadDataFile_69/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_69 + initialize_LoadDataFile_7: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_7 + deps: + - dataset/Ru_Ni_dft_8.xyz + metrics: + - nodes/initialize/LoadDataFile_7/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_7 + initialize_LoadDataFile_70: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_70 + deps: + - dataset/Ru_Ni_dft_72.xyz + metrics: + - nodes/initialize/LoadDataFile_70/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_70 + initialize_LoadDataFile_71: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_71 + deps: + - dataset/Ru_Ni_dft_80.xyz + metrics: + - nodes/initialize/LoadDataFile_71/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_71 + initialize_LoadDataFile_72: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_72 + deps: + - dataset/Ru_Ni_dft_56.xyz + metrics: + - nodes/initialize/LoadDataFile_72/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_72 + initialize_LoadDataFile_73: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_73 + deps: + - dataset/Ru_Ni_dft_52.xyz + metrics: + - nodes/initialize/LoadDataFile_73/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_73 + initialize_LoadDataFile_74: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_74 + deps: + - dataset/Ru_Ni_dft_88.xyz + metrics: + - nodes/initialize/LoadDataFile_74/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_74 + initialize_LoadDataFile_75: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_75 + deps: + - dataset/Ru_Ni_dft_87.xyz + metrics: + - nodes/initialize/LoadDataFile_75/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_75 + initialize_LoadDataFile_76: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_76 + deps: + - dataset/Ru_Ni_dft_100.xyz + metrics: + - nodes/initialize/LoadDataFile_76/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_76 + initialize_LoadDataFile_77: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_77 + deps: + - dataset/Ru_Ni_dft_83.xyz + metrics: + - nodes/initialize/LoadDataFile_77/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_77 + initialize_LoadDataFile_78: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_78 + deps: + - dataset/Ru_Ni_dft_92.xyz + metrics: + - nodes/initialize/LoadDataFile_78/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_78 + initialize_LoadDataFile_79: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_79 + deps: + - dataset/Ru_Ni_dft_91.xyz + metrics: + - nodes/initialize/LoadDataFile_79/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_79 + initialize_LoadDataFile_8: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_8 + deps: + - dataset/Ru_Ni_dft_9.xyz + metrics: + - nodes/initialize/LoadDataFile_8/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_8 + initialize_LoadDataFile_80: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_80 + deps: + - dataset/Ru_Ni_dft_101.xyz + metrics: + - nodes/initialize/LoadDataFile_80/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_80 + initialize_LoadDataFile_81: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_81 + deps: + - dataset/Ru_Ni_dft_97.xyz + metrics: + - nodes/initialize/LoadDataFile_81/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_81 + initialize_LoadDataFile_82: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_82 + deps: + - dataset/Ru_Ni_dft_107.xyz + metrics: + - nodes/initialize/LoadDataFile_82/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_82 + initialize_LoadDataFile_83: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_83 + deps: + - dataset/Ru_Ni_dft_67.xyz + metrics: + - nodes/initialize/LoadDataFile_83/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_83 + initialize_LoadDataFile_84: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_84 + deps: + - dataset/Ru_Ni_dft_111.xyz + metrics: + - nodes/initialize/LoadDataFile_84/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_84 + initialize_LoadDataFile_85: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_85 + deps: + - dataset/Ru_Ni_dft_78.xyz + metrics: + - nodes/initialize/LoadDataFile_85/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_85 + initialize_LoadDataFile_86: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_86 + deps: + - dataset/Ru_Ni_dft_84.xyz + metrics: + - nodes/initialize/LoadDataFile_86/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_86 + initialize_LoadDataFile_87: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_87 + deps: + - dataset/Ru_Ni_dft_47.xyz + metrics: + - nodes/initialize/LoadDataFile_87/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_87 + initialize_LoadDataFile_88: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_88 + deps: + - dataset/Ru_Ni_dft_66.xyz + metrics: + - nodes/initialize/LoadDataFile_88/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_88 + initialize_LoadDataFile_89: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_89 + deps: + - dataset/Ru_Ni_dft_105.xyz + metrics: + - nodes/initialize/LoadDataFile_89/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_89 + initialize_LoadDataFile_9: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_9 + deps: + - dataset/Ru_Ni_dft_10.xyz + metrics: + - nodes/initialize/LoadDataFile_9/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_9 + initialize_LoadDataFile_90: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_90 + deps: + - dataset/Ru_Ni_dft_103.xyz + metrics: + - nodes/initialize/LoadDataFile_90/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_90 + initialize_LoadDataFile_91: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_91 + deps: + - dataset/Ru_Ni_dft_110.xyz + metrics: + - nodes/initialize/LoadDataFile_91/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_91 + initialize_LoadDataFile_92: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_92 + deps: + - dataset/Ru_Ni_dft_114.xyz + metrics: + - nodes/initialize/LoadDataFile_92/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_92 + initialize_LoadDataFile_93: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_93 + deps: + - dataset/Ru_Ni_dft_65.xyz + metrics: + - nodes/initialize/LoadDataFile_93/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_93 + initialize_LoadDataFile_94: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_94 + deps: + - dataset/Ru_Ni_dft_74.xyz + metrics: + - nodes/initialize/LoadDataFile_94/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_94 + initialize_LoadDataFile_95: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_95 + deps: + - dataset/Ru_Ni_dft_112.xyz + metrics: + - nodes/initialize/LoadDataFile_95/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_95 + initialize_LoadDataFile_96: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_96 + deps: + - dataset/Ru_Ni_dft_102.xyz + metrics: + - nodes/initialize/LoadDataFile_96/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_96 + initialize_LoadDataFile_97: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_97 + deps: + - dataset/Ru_Ni_dft_131.xyz + metrics: + - nodes/initialize/LoadDataFile_97/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_97 + initialize_LoadDataFile_98: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_98 + deps: + - dataset/Ru_Ni_dft_125.xyz + metrics: + - nodes/initialize/LoadDataFile_98/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_98 + initialize_LoadDataFile_99: + cmd: zntrack run mlipx.nodes.io.LoadDataFile --name initialize_LoadDataFile_99 + deps: + - dataset/Ru_Ni_dft_73.xyz + metrics: + - nodes/initialize/LoadDataFile_99/node-meta.json: + cache: false + params: + - initialize_LoadDataFile_99 + mace_mpa0_0_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_0_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_51/node-meta.json + metrics: + - nodes/mace_mpa0/0/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/0/StructureOptimization/frames.traj + - nodes/mace_mpa0/0/StructureOptimization/plots.csv + params: + - mace_mpa0_0_StructureOptimization + mace_mpa0_100_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_100_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_76/node-meta.json + metrics: + - nodes/mace_mpa0/100/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/100/StructureOptimization/frames.traj + - nodes/mace_mpa0/100/StructureOptimization/plots.csv + params: + - mace_mpa0_100_StructureOptimization + mace_mpa0_101_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_101_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_80/node-meta.json + metrics: + - nodes/mace_mpa0/101/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/101/StructureOptimization/frames.traj + - nodes/mace_mpa0/101/StructureOptimization/plots.csv + params: + - mace_mpa0_101_StructureOptimization + mace_mpa0_102_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_102_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_96/node-meta.json + metrics: + - nodes/mace_mpa0/102/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/102/StructureOptimization/frames.traj + - nodes/mace_mpa0/102/StructureOptimization/plots.csv + params: + - mace_mpa0_102_StructureOptimization + mace_mpa0_103_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_103_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_90/node-meta.json + metrics: + - nodes/mace_mpa0/103/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/103/StructureOptimization/frames.traj + - nodes/mace_mpa0/103/StructureOptimization/plots.csv + params: + - mace_mpa0_103_StructureOptimization + mace_mpa0_104_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_104_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_61/node-meta.json + metrics: + - nodes/mace_mpa0/104/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/104/StructureOptimization/frames.traj + - nodes/mace_mpa0/104/StructureOptimization/plots.csv + params: + - mace_mpa0_104_StructureOptimization + mace_mpa0_105_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_105_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_89/node-meta.json + metrics: + - nodes/mace_mpa0/105/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/105/StructureOptimization/frames.traj + - nodes/mace_mpa0/105/StructureOptimization/plots.csv + params: + - mace_mpa0_105_StructureOptimization + mace_mpa0_106_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_106_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_108/node-meta.json + metrics: + - nodes/mace_mpa0/106/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/106/StructureOptimization/frames.traj + - nodes/mace_mpa0/106/StructureOptimization/plots.csv + params: + - mace_mpa0_106_StructureOptimization + mace_mpa0_107_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_107_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_82/node-meta.json + metrics: + - nodes/mace_mpa0/107/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/107/StructureOptimization/frames.traj + - nodes/mace_mpa0/107/StructureOptimization/plots.csv + params: + - mace_mpa0_107_StructureOptimization + mace_mpa0_108_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_108_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_131/node-meta.json + metrics: + - nodes/mace_mpa0/108/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/108/StructureOptimization/frames.traj + - nodes/mace_mpa0/108/StructureOptimization/plots.csv + params: + - mace_mpa0_108_StructureOptimization + mace_mpa0_109_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_109_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_104/node-meta.json + metrics: + - nodes/mace_mpa0/109/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/109/StructureOptimization/frames.traj + - nodes/mace_mpa0/109/StructureOptimization/plots.csv + params: + - mace_mpa0_109_StructureOptimization + mace_mpa0_10_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_10_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_9/node-meta.json + metrics: + - nodes/mace_mpa0/10/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/10/StructureOptimization/frames.traj + - nodes/mace_mpa0/10/StructureOptimization/plots.csv + params: + - mace_mpa0_10_StructureOptimization + mace_mpa0_110_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_110_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_91/node-meta.json + metrics: + - nodes/mace_mpa0/110/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/110/StructureOptimization/frames.traj + - nodes/mace_mpa0/110/StructureOptimization/plots.csv + params: + - mace_mpa0_110_StructureOptimization + mace_mpa0_111_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_111_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_84/node-meta.json + metrics: + - nodes/mace_mpa0/111/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/111/StructureOptimization/frames.traj + - nodes/mace_mpa0/111/StructureOptimization/plots.csv + params: + - mace_mpa0_111_StructureOptimization + mace_mpa0_112_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_112_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_95/node-meta.json + metrics: + - nodes/mace_mpa0/112/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/112/StructureOptimization/frames.traj + - nodes/mace_mpa0/112/StructureOptimization/plots.csv + params: + - mace_mpa0_112_StructureOptimization + mace_mpa0_113_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_113_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_103/node-meta.json + metrics: + - nodes/mace_mpa0/113/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/113/StructureOptimization/frames.traj + - nodes/mace_mpa0/113/StructureOptimization/plots.csv + params: + - mace_mpa0_113_StructureOptimization + mace_mpa0_114_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_114_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_92/node-meta.json + metrics: + - nodes/mace_mpa0/114/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/114/StructureOptimization/frames.traj + - nodes/mace_mpa0/114/StructureOptimization/plots.csv + params: + - mace_mpa0_114_StructureOptimization + mace_mpa0_115_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_115_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_106/node-meta.json + metrics: + - nodes/mace_mpa0/115/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/115/StructureOptimization/frames.traj + - nodes/mace_mpa0/115/StructureOptimization/plots.csv + params: + - mace_mpa0_115_StructureOptimization + mace_mpa0_116_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_116_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_129/node-meta.json + metrics: + - nodes/mace_mpa0/116/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/116/StructureOptimization/frames.traj + - nodes/mace_mpa0/116/StructureOptimization/plots.csv + params: + - mace_mpa0_116_StructureOptimization + mace_mpa0_117_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_117_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_205/node-meta.json + metrics: + - nodes/mace_mpa0/117/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/117/StructureOptimization/frames.traj + - nodes/mace_mpa0/117/StructureOptimization/plots.csv + params: + - mace_mpa0_117_StructureOptimization + mace_mpa0_118_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_118_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_113/node-meta.json + metrics: + - nodes/mace_mpa0/118/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/118/StructureOptimization/frames.traj + - nodes/mace_mpa0/118/StructureOptimization/plots.csv + params: + - mace_mpa0_118_StructureOptimization + mace_mpa0_119_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_119_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_135/node-meta.json + metrics: + - nodes/mace_mpa0/119/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/119/StructureOptimization/frames.traj + - nodes/mace_mpa0/119/StructureOptimization/plots.csv + params: + - mace_mpa0_119_StructureOptimization + mace_mpa0_11_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_11_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_10/node-meta.json + metrics: + - nodes/mace_mpa0/11/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/11/StructureOptimization/frames.traj + - nodes/mace_mpa0/11/StructureOptimization/plots.csv + params: + - mace_mpa0_11_StructureOptimization + mace_mpa0_120_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_120_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_118/node-meta.json + metrics: + - nodes/mace_mpa0/120/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/120/StructureOptimization/frames.traj + - nodes/mace_mpa0/120/StructureOptimization/plots.csv + params: + - mace_mpa0_120_StructureOptimization + mace_mpa0_121_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_121_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_127/node-meta.json + metrics: + - nodes/mace_mpa0/121/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/121/StructureOptimization/frames.traj + - nodes/mace_mpa0/121/StructureOptimization/plots.csv + params: + - mace_mpa0_121_StructureOptimization + mace_mpa0_122_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_122_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_120/node-meta.json + metrics: + - nodes/mace_mpa0/122/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/122/StructureOptimization/frames.traj + - nodes/mace_mpa0/122/StructureOptimization/plots.csv + params: + - mace_mpa0_122_StructureOptimization + mace_mpa0_123_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_123_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_109/node-meta.json + metrics: + - nodes/mace_mpa0/123/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/123/StructureOptimization/frames.traj + - nodes/mace_mpa0/123/StructureOptimization/plots.csv + params: + - mace_mpa0_123_StructureOptimization + mace_mpa0_124_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_124_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_134/node-meta.json + metrics: + - nodes/mace_mpa0/124/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/124/StructureOptimization/frames.traj + - nodes/mace_mpa0/124/StructureOptimization/plots.csv + params: + - mace_mpa0_124_StructureOptimization + mace_mpa0_125_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_125_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_98/node-meta.json + metrics: + - nodes/mace_mpa0/125/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/125/StructureOptimization/frames.traj + - nodes/mace_mpa0/125/StructureOptimization/plots.csv + params: + - mace_mpa0_125_StructureOptimization + mace_mpa0_126_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_126_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_174/node-meta.json + metrics: + - nodes/mace_mpa0/126/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/126/StructureOptimization/frames.traj + - nodes/mace_mpa0/126/StructureOptimization/plots.csv + params: + - mace_mpa0_126_StructureOptimization + mace_mpa0_127_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_127_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_116/node-meta.json + metrics: + - nodes/mace_mpa0/127/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/127/StructureOptimization/frames.traj + - nodes/mace_mpa0/127/StructureOptimization/plots.csv + params: + - mace_mpa0_127_StructureOptimization + mace_mpa0_128_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_128_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_105/node-meta.json + metrics: + - nodes/mace_mpa0/128/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/128/StructureOptimization/frames.traj + - nodes/mace_mpa0/128/StructureOptimization/plots.csv + params: + - mace_mpa0_128_StructureOptimization + mace_mpa0_129_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_129_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_128/node-meta.json + metrics: + - nodes/mace_mpa0/129/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/129/StructureOptimization/frames.traj + - nodes/mace_mpa0/129/StructureOptimization/plots.csv + params: + - mace_mpa0_129_StructureOptimization + mace_mpa0_12_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_12_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_11/node-meta.json + metrics: + - nodes/mace_mpa0/12/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/12/StructureOptimization/frames.traj + - nodes/mace_mpa0/12/StructureOptimization/plots.csv + params: + - mace_mpa0_12_StructureOptimization + mace_mpa0_130_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_130_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_110/node-meta.json + metrics: + - nodes/mace_mpa0/130/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/130/StructureOptimization/frames.traj + - nodes/mace_mpa0/130/StructureOptimization/plots.csv + params: + - mace_mpa0_130_StructureOptimization + mace_mpa0_131_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_131_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_97/node-meta.json + metrics: + - nodes/mace_mpa0/131/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/131/StructureOptimization/frames.traj + - nodes/mace_mpa0/131/StructureOptimization/plots.csv + params: + - mace_mpa0_131_StructureOptimization + mace_mpa0_132_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_132_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_137/node-meta.json + metrics: + - nodes/mace_mpa0/132/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/132/StructureOptimization/frames.traj + - nodes/mace_mpa0/132/StructureOptimization/plots.csv + params: + - mace_mpa0_132_StructureOptimization + mace_mpa0_133_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_133_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_150/node-meta.json + metrics: + - nodes/mace_mpa0/133/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/133/StructureOptimization/frames.traj + - nodes/mace_mpa0/133/StructureOptimization/plots.csv + params: + - mace_mpa0_133_StructureOptimization + mace_mpa0_134_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_134_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_123/node-meta.json + metrics: + - nodes/mace_mpa0/134/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/134/StructureOptimization/frames.traj + - nodes/mace_mpa0/134/StructureOptimization/plots.csv + params: + - mace_mpa0_134_StructureOptimization + mace_mpa0_135_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_135_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_122/node-meta.json + metrics: + - nodes/mace_mpa0/135/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/135/StructureOptimization/frames.traj + - nodes/mace_mpa0/135/StructureOptimization/plots.csv + params: + - mace_mpa0_135_StructureOptimization + mace_mpa0_136_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_136_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_121/node-meta.json + metrics: + - nodes/mace_mpa0/136/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/136/StructureOptimization/frames.traj + - nodes/mace_mpa0/136/StructureOptimization/plots.csv + params: + - mace_mpa0_136_StructureOptimization + mace_mpa0_137_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_137_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_115/node-meta.json + metrics: + - nodes/mace_mpa0/137/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/137/StructureOptimization/frames.traj + - nodes/mace_mpa0/137/StructureOptimization/plots.csv + params: + - mace_mpa0_137_StructureOptimization + mace_mpa0_138_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_138_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_114/node-meta.json + metrics: + - nodes/mace_mpa0/138/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/138/StructureOptimization/frames.traj + - nodes/mace_mpa0/138/StructureOptimization/plots.csv + params: + - mace_mpa0_138_StructureOptimization + mace_mpa0_139_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_139_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_156/node-meta.json + metrics: + - nodes/mace_mpa0/139/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/139/StructureOptimization/frames.traj + - nodes/mace_mpa0/139/StructureOptimization/plots.csv + params: + - mace_mpa0_139_StructureOptimization + mace_mpa0_13_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_13_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_13/node-meta.json + metrics: + - nodes/mace_mpa0/13/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/13/StructureOptimization/frames.traj + - nodes/mace_mpa0/13/StructureOptimization/plots.csv + params: + - mace_mpa0_13_StructureOptimization + mace_mpa0_140_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_140_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_111/node-meta.json + metrics: + - nodes/mace_mpa0/140/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/140/StructureOptimization/frames.traj + - nodes/mace_mpa0/140/StructureOptimization/plots.csv + params: + - mace_mpa0_140_StructureOptimization + mace_mpa0_141_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_141_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_143/node-meta.json + metrics: + - nodes/mace_mpa0/141/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/141/StructureOptimization/frames.traj + - nodes/mace_mpa0/141/StructureOptimization/plots.csv + params: + - mace_mpa0_141_StructureOptimization + mace_mpa0_142_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_142_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_172/node-meta.json + metrics: + - nodes/mace_mpa0/142/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/142/StructureOptimization/frames.traj + - nodes/mace_mpa0/142/StructureOptimization/plots.csv + params: + - mace_mpa0_142_StructureOptimization + mace_mpa0_143_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_143_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_136/node-meta.json + metrics: + - nodes/mace_mpa0/143/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/143/StructureOptimization/frames.traj + - nodes/mace_mpa0/143/StructureOptimization/plots.csv + params: + - mace_mpa0_143_StructureOptimization + mace_mpa0_144_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_144_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_144/node-meta.json + metrics: + - nodes/mace_mpa0/144/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/144/StructureOptimization/frames.traj + - nodes/mace_mpa0/144/StructureOptimization/plots.csv + params: + - mace_mpa0_144_StructureOptimization + mace_mpa0_145_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_145_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_146/node-meta.json + metrics: + - nodes/mace_mpa0/145/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/145/StructureOptimization/frames.traj + - nodes/mace_mpa0/145/StructureOptimization/plots.csv + params: + - mace_mpa0_145_StructureOptimization + mace_mpa0_146_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_146_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_125/node-meta.json + metrics: + - nodes/mace_mpa0/146/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/146/StructureOptimization/frames.traj + - nodes/mace_mpa0/146/StructureOptimization/plots.csv + params: + - mace_mpa0_146_StructureOptimization + mace_mpa0_147_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_147_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_126/node-meta.json + metrics: + - nodes/mace_mpa0/147/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/147/StructureOptimization/frames.traj + - nodes/mace_mpa0/147/StructureOptimization/plots.csv + params: + - mace_mpa0_147_StructureOptimization + mace_mpa0_148_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_148_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_124/node-meta.json + metrics: + - nodes/mace_mpa0/148/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/148/StructureOptimization/frames.traj + - nodes/mace_mpa0/148/StructureOptimization/plots.csv + params: + - mace_mpa0_148_StructureOptimization + mace_mpa0_149_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_149_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_133/node-meta.json + metrics: + - nodes/mace_mpa0/149/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/149/StructureOptimization/frames.traj + - nodes/mace_mpa0/149/StructureOptimization/plots.csv + params: + - mace_mpa0_149_StructureOptimization + mace_mpa0_14_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_14_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_12/node-meta.json + metrics: + - nodes/mace_mpa0/14/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/14/StructureOptimization/frames.traj + - nodes/mace_mpa0/14/StructureOptimization/plots.csv + params: + - mace_mpa0_14_StructureOptimization + mace_mpa0_150_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_150_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_147/node-meta.json + metrics: + - nodes/mace_mpa0/150/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/150/StructureOptimization/frames.traj + - nodes/mace_mpa0/150/StructureOptimization/plots.csv + params: + - mace_mpa0_150_StructureOptimization + mace_mpa0_151_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_151_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_148/node-meta.json + metrics: + - nodes/mace_mpa0/151/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/151/StructureOptimization/frames.traj + - nodes/mace_mpa0/151/StructureOptimization/plots.csv + params: + - mace_mpa0_151_StructureOptimization + mace_mpa0_152_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_152_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_164/node-meta.json + metrics: + - nodes/mace_mpa0/152/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/152/StructureOptimization/frames.traj + - nodes/mace_mpa0/152/StructureOptimization/plots.csv + params: + - mace_mpa0_152_StructureOptimization + mace_mpa0_153_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_153_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_199/node-meta.json + metrics: + - nodes/mace_mpa0/153/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/153/StructureOptimization/frames.traj + - nodes/mace_mpa0/153/StructureOptimization/plots.csv + params: + - mace_mpa0_153_StructureOptimization + mace_mpa0_154_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_154_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_142/node-meta.json + metrics: + - nodes/mace_mpa0/154/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/154/StructureOptimization/frames.traj + - nodes/mace_mpa0/154/StructureOptimization/plots.csv + params: + - mace_mpa0_154_StructureOptimization + mace_mpa0_155_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_155_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_141/node-meta.json + metrics: + - nodes/mace_mpa0/155/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/155/StructureOptimization/frames.traj + - nodes/mace_mpa0/155/StructureOptimization/plots.csv + params: + - mace_mpa0_155_StructureOptimization + mace_mpa0_156_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_156_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_195/node-meta.json + metrics: + - nodes/mace_mpa0/156/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/156/StructureOptimization/frames.traj + - nodes/mace_mpa0/156/StructureOptimization/plots.csv + params: + - mace_mpa0_156_StructureOptimization + mace_mpa0_157_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_157_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_139/node-meta.json + metrics: + - nodes/mace_mpa0/157/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/157/StructureOptimization/frames.traj + - nodes/mace_mpa0/157/StructureOptimization/plots.csv + params: + - mace_mpa0_157_StructureOptimization + mace_mpa0_158_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_158_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_182/node-meta.json + metrics: + - nodes/mace_mpa0/158/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/158/StructureOptimization/frames.traj + - nodes/mace_mpa0/158/StructureOptimization/plots.csv + params: + - mace_mpa0_158_StructureOptimization + mace_mpa0_159_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_159_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_157/node-meta.json + metrics: + - nodes/mace_mpa0/159/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/159/StructureOptimization/frames.traj + - nodes/mace_mpa0/159/StructureOptimization/plots.csv + params: + - mace_mpa0_159_StructureOptimization + mace_mpa0_15_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_15_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_14/node-meta.json + metrics: + - nodes/mace_mpa0/15/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/15/StructureOptimization/frames.traj + - nodes/mace_mpa0/15/StructureOptimization/plots.csv + params: + - mace_mpa0_15_StructureOptimization + mace_mpa0_160_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_160_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_132/node-meta.json + metrics: + - nodes/mace_mpa0/160/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/160/StructureOptimization/frames.traj + - nodes/mace_mpa0/160/StructureOptimization/plots.csv + params: + - mace_mpa0_160_StructureOptimization + mace_mpa0_161_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_161_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_196/node-meta.json + metrics: + - nodes/mace_mpa0/161/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/161/StructureOptimization/frames.traj + - nodes/mace_mpa0/161/StructureOptimization/plots.csv + params: + - mace_mpa0_161_StructureOptimization + mace_mpa0_162_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_162_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_184/node-meta.json + metrics: + - nodes/mace_mpa0/162/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/162/StructureOptimization/frames.traj + - nodes/mace_mpa0/162/StructureOptimization/plots.csv + params: + - mace_mpa0_162_StructureOptimization + mace_mpa0_163_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_163_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_138/node-meta.json + metrics: + - nodes/mace_mpa0/163/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/163/StructureOptimization/frames.traj + - nodes/mace_mpa0/163/StructureOptimization/plots.csv + params: + - mace_mpa0_163_StructureOptimization + mace_mpa0_164_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_164_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_145/node-meta.json + metrics: + - nodes/mace_mpa0/164/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/164/StructureOptimization/frames.traj + - nodes/mace_mpa0/164/StructureOptimization/plots.csv + params: + - mace_mpa0_164_StructureOptimization + mace_mpa0_165_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_165_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_170/node-meta.json + metrics: + - nodes/mace_mpa0/165/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/165/StructureOptimization/frames.traj + - nodes/mace_mpa0/165/StructureOptimization/plots.csv + params: + - mace_mpa0_165_StructureOptimization + mace_mpa0_166_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_166_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_140/node-meta.json + metrics: + - nodes/mace_mpa0/166/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/166/StructureOptimization/frames.traj + - nodes/mace_mpa0/166/StructureOptimization/plots.csv + params: + - mace_mpa0_166_StructureOptimization + mace_mpa0_167_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_167_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_167/node-meta.json + metrics: + - nodes/mace_mpa0/167/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/167/StructureOptimization/frames.traj + - nodes/mace_mpa0/167/StructureOptimization/plots.csv + params: + - mace_mpa0_167_StructureOptimization + mace_mpa0_168_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_168_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_149/node-meta.json + metrics: + - nodes/mace_mpa0/168/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/168/StructureOptimization/frames.traj + - nodes/mace_mpa0/168/StructureOptimization/plots.csv + params: + - mace_mpa0_168_StructureOptimization + mace_mpa0_169_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_169_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_151/node-meta.json + metrics: + - nodes/mace_mpa0/169/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/169/StructureOptimization/frames.traj + - nodes/mace_mpa0/169/StructureOptimization/plots.csv + params: + - mace_mpa0_169_StructureOptimization + mace_mpa0_16_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_16_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_18/node-meta.json + metrics: + - nodes/mace_mpa0/16/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/16/StructureOptimization/frames.traj + - nodes/mace_mpa0/16/StructureOptimization/plots.csv + params: + - mace_mpa0_16_StructureOptimization + mace_mpa0_170_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_170_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_153/node-meta.json + metrics: + - nodes/mace_mpa0/170/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/170/StructureOptimization/frames.traj + - nodes/mace_mpa0/170/StructureOptimization/plots.csv + params: + - mace_mpa0_170_StructureOptimization + mace_mpa0_171_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_171_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_155/node-meta.json + metrics: + - nodes/mace_mpa0/171/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/171/StructureOptimization/frames.traj + - nodes/mace_mpa0/171/StructureOptimization/plots.csv + params: + - mace_mpa0_171_StructureOptimization + mace_mpa0_172_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_172_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_159/node-meta.json + metrics: + - nodes/mace_mpa0/172/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/172/StructureOptimization/frames.traj + - nodes/mace_mpa0/172/StructureOptimization/plots.csv + params: + - mace_mpa0_172_StructureOptimization + mace_mpa0_173_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_173_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_152/node-meta.json + metrics: + - nodes/mace_mpa0/173/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/173/StructureOptimization/frames.traj + - nodes/mace_mpa0/173/StructureOptimization/plots.csv + params: + - mace_mpa0_173_StructureOptimization + mace_mpa0_174_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_174_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_189/node-meta.json + metrics: + - nodes/mace_mpa0/174/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/174/StructureOptimization/frames.traj + - nodes/mace_mpa0/174/StructureOptimization/plots.csv + params: + - mace_mpa0_174_StructureOptimization + mace_mpa0_175_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_175_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_166/node-meta.json + metrics: + - nodes/mace_mpa0/175/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/175/StructureOptimization/frames.traj + - nodes/mace_mpa0/175/StructureOptimization/plots.csv + params: + - mace_mpa0_175_StructureOptimization + mace_mpa0_176_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_176_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_158/node-meta.json + metrics: + - nodes/mace_mpa0/176/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/176/StructureOptimization/frames.traj + - nodes/mace_mpa0/176/StructureOptimization/plots.csv + params: + - mace_mpa0_176_StructureOptimization + mace_mpa0_177_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_177_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_161/node-meta.json + metrics: + - nodes/mace_mpa0/177/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/177/StructureOptimization/frames.traj + - nodes/mace_mpa0/177/StructureOptimization/plots.csv + params: + - mace_mpa0_177_StructureOptimization + mace_mpa0_178_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_178_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_183/node-meta.json + metrics: + - nodes/mace_mpa0/178/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/178/StructureOptimization/frames.traj + - nodes/mace_mpa0/178/StructureOptimization/plots.csv + params: + - mace_mpa0_178_StructureOptimization + mace_mpa0_179_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_179_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_160/node-meta.json + metrics: + - nodes/mace_mpa0/179/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/179/StructureOptimization/frames.traj + - nodes/mace_mpa0/179/StructureOptimization/plots.csv + params: + - mace_mpa0_179_StructureOptimization + mace_mpa0_17_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_17_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_15/node-meta.json + metrics: + - nodes/mace_mpa0/17/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/17/StructureOptimization/frames.traj + - nodes/mace_mpa0/17/StructureOptimization/plots.csv + params: + - mace_mpa0_17_StructureOptimization + mace_mpa0_180_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_180_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_162/node-meta.json + metrics: + - nodes/mace_mpa0/180/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/180/StructureOptimization/frames.traj + - nodes/mace_mpa0/180/StructureOptimization/plots.csv + params: + - mace_mpa0_180_StructureOptimization + mace_mpa0_181_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_181_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_171/node-meta.json + metrics: + - nodes/mace_mpa0/181/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/181/StructureOptimization/frames.traj + - nodes/mace_mpa0/181/StructureOptimization/plots.csv + params: + - mace_mpa0_181_StructureOptimization + mace_mpa0_182_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_182_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_177/node-meta.json + metrics: + - nodes/mace_mpa0/182/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/182/StructureOptimization/frames.traj + - nodes/mace_mpa0/182/StructureOptimization/plots.csv + params: + - mace_mpa0_182_StructureOptimization + mace_mpa0_183_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_183_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_173/node-meta.json + metrics: + - nodes/mace_mpa0/183/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/183/StructureOptimization/frames.traj + - nodes/mace_mpa0/183/StructureOptimization/plots.csv + params: + - mace_mpa0_183_StructureOptimization + mace_mpa0_184_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_184_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_216/node-meta.json + metrics: + - nodes/mace_mpa0/184/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/184/StructureOptimization/frames.traj + - nodes/mace_mpa0/184/StructureOptimization/plots.csv + params: + - mace_mpa0_184_StructureOptimization + mace_mpa0_185_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_185_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_175/node-meta.json + metrics: + - nodes/mace_mpa0/185/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/185/StructureOptimization/frames.traj + - nodes/mace_mpa0/185/StructureOptimization/plots.csv + params: + - mace_mpa0_185_StructureOptimization + mace_mpa0_186_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_186_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_176/node-meta.json + metrics: + - nodes/mace_mpa0/186/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/186/StructureOptimization/frames.traj + - nodes/mace_mpa0/186/StructureOptimization/plots.csv + params: + - mace_mpa0_186_StructureOptimization + mace_mpa0_187_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_187_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_203/node-meta.json + metrics: + - nodes/mace_mpa0/187/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/187/StructureOptimization/frames.traj + - nodes/mace_mpa0/187/StructureOptimization/plots.csv + params: + - mace_mpa0_187_StructureOptimization + mace_mpa0_188_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_188_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_188/node-meta.json + metrics: + - nodes/mace_mpa0/188/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/188/StructureOptimization/frames.traj + - nodes/mace_mpa0/188/StructureOptimization/plots.csv + params: + - mace_mpa0_188_StructureOptimization + mace_mpa0_189_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_189_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_197/node-meta.json + metrics: + - nodes/mace_mpa0/189/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/189/StructureOptimization/frames.traj + - nodes/mace_mpa0/189/StructureOptimization/plots.csv + params: + - mace_mpa0_189_StructureOptimization + mace_mpa0_18_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_18_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_16/node-meta.json + metrics: + - nodes/mace_mpa0/18/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/18/StructureOptimization/frames.traj + - nodes/mace_mpa0/18/StructureOptimization/plots.csv + params: + - mace_mpa0_18_StructureOptimization + mace_mpa0_190_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_190_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_168/node-meta.json + metrics: + - nodes/mace_mpa0/190/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/190/StructureOptimization/frames.traj + - nodes/mace_mpa0/190/StructureOptimization/plots.csv + params: + - mace_mpa0_190_StructureOptimization + mace_mpa0_191_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_191_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_169/node-meta.json + metrics: + - nodes/mace_mpa0/191/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/191/StructureOptimization/frames.traj + - nodes/mace_mpa0/191/StructureOptimization/plots.csv + params: + - mace_mpa0_191_StructureOptimization + mace_mpa0_192_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_192_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_180/node-meta.json + metrics: + - nodes/mace_mpa0/192/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/192/StructureOptimization/frames.traj + - nodes/mace_mpa0/192/StructureOptimization/plots.csv + params: + - mace_mpa0_192_StructureOptimization + mace_mpa0_193_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_193_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_179/node-meta.json + metrics: + - nodes/mace_mpa0/193/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/193/StructureOptimization/frames.traj + - nodes/mace_mpa0/193/StructureOptimization/plots.csv + params: + - mace_mpa0_193_StructureOptimization + mace_mpa0_194_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_194_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_185/node-meta.json + metrics: + - nodes/mace_mpa0/194/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/194/StructureOptimization/frames.traj + - nodes/mace_mpa0/194/StructureOptimization/plots.csv + params: + - mace_mpa0_194_StructureOptimization + mace_mpa0_195_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_195_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_186/node-meta.json + metrics: + - nodes/mace_mpa0/195/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/195/StructureOptimization/frames.traj + - nodes/mace_mpa0/195/StructureOptimization/plots.csv + params: + - mace_mpa0_195_StructureOptimization + mace_mpa0_196_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_196_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_191/node-meta.json + metrics: + - nodes/mace_mpa0/196/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/196/StructureOptimization/frames.traj + - nodes/mace_mpa0/196/StructureOptimization/plots.csv + params: + - mace_mpa0_196_StructureOptimization + mace_mpa0_197_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_197_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_190/node-meta.json + metrics: + - nodes/mace_mpa0/197/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/197/StructureOptimization/frames.traj + - nodes/mace_mpa0/197/StructureOptimization/plots.csv + params: + - mace_mpa0_197_StructureOptimization + mace_mpa0_198_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_198_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_192/node-meta.json + metrics: + - nodes/mace_mpa0/198/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/198/StructureOptimization/frames.traj + - nodes/mace_mpa0/198/StructureOptimization/plots.csv + params: + - mace_mpa0_198_StructureOptimization + mace_mpa0_199_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_199_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_208/node-meta.json + metrics: + - nodes/mace_mpa0/199/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/199/StructureOptimization/frames.traj + - nodes/mace_mpa0/199/StructureOptimization/plots.csv + params: + - mace_mpa0_199_StructureOptimization + mace_mpa0_19_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_19_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_20/node-meta.json + metrics: + - nodes/mace_mpa0/19/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/19/StructureOptimization/frames.traj + - nodes/mace_mpa0/19/StructureOptimization/plots.csv + params: + - mace_mpa0_19_StructureOptimization + mace_mpa0_1_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_1_StructureOptimization + deps: + - nodes/initialize/LoadDataFile/node-meta.json + metrics: + - nodes/mace_mpa0/1/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/1/StructureOptimization/frames.traj + - nodes/mace_mpa0/1/StructureOptimization/plots.csv + params: + - mace_mpa0_1_StructureOptimization + mace_mpa0_200_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_200_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_198/node-meta.json + metrics: + - nodes/mace_mpa0/200/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/200/StructureOptimization/frames.traj + - nodes/mace_mpa0/200/StructureOptimization/plots.csv + params: + - mace_mpa0_200_StructureOptimization + mace_mpa0_201_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_201_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_200/node-meta.json + metrics: + - nodes/mace_mpa0/201/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/201/StructureOptimization/frames.traj + - nodes/mace_mpa0/201/StructureOptimization/plots.csv + params: + - mace_mpa0_201_StructureOptimization + mace_mpa0_202_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_202_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_202/node-meta.json + metrics: + - nodes/mace_mpa0/202/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/202/StructureOptimization/frames.traj + - nodes/mace_mpa0/202/StructureOptimization/plots.csv + params: + - mace_mpa0_202_StructureOptimization + mace_mpa0_203_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_203_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_181/node-meta.json + metrics: + - nodes/mace_mpa0/203/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/203/StructureOptimization/frames.traj + - nodes/mace_mpa0/203/StructureOptimization/plots.csv + params: + - mace_mpa0_203_StructureOptimization + mace_mpa0_204_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_204_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_187/node-meta.json + metrics: + - nodes/mace_mpa0/204/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/204/StructureOptimization/frames.traj + - nodes/mace_mpa0/204/StructureOptimization/plots.csv + params: + - mace_mpa0_204_StructureOptimization + mace_mpa0_205_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_205_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_220/node-meta.json + metrics: + - nodes/mace_mpa0/205/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/205/StructureOptimization/frames.traj + - nodes/mace_mpa0/205/StructureOptimization/plots.csv + params: + - mace_mpa0_205_StructureOptimization + mace_mpa0_206_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_206_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_215/node-meta.json + metrics: + - nodes/mace_mpa0/206/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/206/StructureOptimization/frames.traj + - nodes/mace_mpa0/206/StructureOptimization/plots.csv + params: + - mace_mpa0_206_StructureOptimization + mace_mpa0_207_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_207_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_217/node-meta.json + metrics: + - nodes/mace_mpa0/207/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/207/StructureOptimization/frames.traj + - nodes/mace_mpa0/207/StructureOptimization/plots.csv + params: + - mace_mpa0_207_StructureOptimization + mace_mpa0_208_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_208_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_211/node-meta.json + metrics: + - nodes/mace_mpa0/208/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/208/StructureOptimization/frames.traj + - nodes/mace_mpa0/208/StructureOptimization/plots.csv + params: + - mace_mpa0_208_StructureOptimization + mace_mpa0_209_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_209_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_253/node-meta.json + metrics: + - nodes/mace_mpa0/209/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/209/StructureOptimization/frames.traj + - nodes/mace_mpa0/209/StructureOptimization/plots.csv + params: + - mace_mpa0_209_StructureOptimization + mace_mpa0_20_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_20_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_17/node-meta.json + metrics: + - nodes/mace_mpa0/20/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/20/StructureOptimization/frames.traj + - nodes/mace_mpa0/20/StructureOptimization/plots.csv + params: + - mace_mpa0_20_StructureOptimization + mace_mpa0_210_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_210_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_210/node-meta.json + metrics: + - nodes/mace_mpa0/210/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/210/StructureOptimization/frames.traj + - nodes/mace_mpa0/210/StructureOptimization/plots.csv + params: + - mace_mpa0_210_StructureOptimization + mace_mpa0_211_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_211_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_204/node-meta.json + metrics: + - nodes/mace_mpa0/211/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/211/StructureOptimization/frames.traj + - nodes/mace_mpa0/211/StructureOptimization/plots.csv + params: + - mace_mpa0_211_StructureOptimization + mace_mpa0_212_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_212_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_194/node-meta.json + metrics: + - nodes/mace_mpa0/212/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/212/StructureOptimization/frames.traj + - nodes/mace_mpa0/212/StructureOptimization/plots.csv + params: + - mace_mpa0_212_StructureOptimization + mace_mpa0_213_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_213_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_218/node-meta.json + metrics: + - nodes/mace_mpa0/213/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/213/StructureOptimization/frames.traj + - nodes/mace_mpa0/213/StructureOptimization/plots.csv + params: + - mace_mpa0_213_StructureOptimization + mace_mpa0_214_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_214_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_201/node-meta.json + metrics: + - nodes/mace_mpa0/214/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/214/StructureOptimization/frames.traj + - nodes/mace_mpa0/214/StructureOptimization/plots.csv + params: + - mace_mpa0_214_StructureOptimization + mace_mpa0_215_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_215_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_228/node-meta.json + metrics: + - nodes/mace_mpa0/215/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/215/StructureOptimization/frames.traj + - nodes/mace_mpa0/215/StructureOptimization/plots.csv + params: + - mace_mpa0_215_StructureOptimization + mace_mpa0_216_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_216_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_224/node-meta.json + metrics: + - nodes/mace_mpa0/216/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/216/StructureOptimization/frames.traj + - nodes/mace_mpa0/216/StructureOptimization/plots.csv + params: + - mace_mpa0_216_StructureOptimization + mace_mpa0_217_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_217_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_207/node-meta.json + metrics: + - nodes/mace_mpa0/217/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/217/StructureOptimization/frames.traj + - nodes/mace_mpa0/217/StructureOptimization/plots.csv + params: + - mace_mpa0_217_StructureOptimization + mace_mpa0_218_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_218_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_219/node-meta.json + metrics: + - nodes/mace_mpa0/218/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/218/StructureOptimization/frames.traj + - nodes/mace_mpa0/218/StructureOptimization/plots.csv + params: + - mace_mpa0_218_StructureOptimization + mace_mpa0_219_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_219_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_209/node-meta.json + metrics: + - nodes/mace_mpa0/219/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/219/StructureOptimization/frames.traj + - nodes/mace_mpa0/219/StructureOptimization/plots.csv + params: + - mace_mpa0_219_StructureOptimization + mace_mpa0_21_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_21_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_19/node-meta.json + metrics: + - nodes/mace_mpa0/21/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/21/StructureOptimization/frames.traj + - nodes/mace_mpa0/21/StructureOptimization/plots.csv + params: + - mace_mpa0_21_StructureOptimization + mace_mpa0_220_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_220_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_206/node-meta.json + metrics: + - nodes/mace_mpa0/220/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/220/StructureOptimization/frames.traj + - nodes/mace_mpa0/220/StructureOptimization/plots.csv + params: + - mace_mpa0_220_StructureOptimization + mace_mpa0_221_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_221_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_212/node-meta.json + metrics: + - nodes/mace_mpa0/221/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/221/StructureOptimization/frames.traj + - nodes/mace_mpa0/221/StructureOptimization/plots.csv + params: + - mace_mpa0_221_StructureOptimization + mace_mpa0_222_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_222_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_226/node-meta.json + metrics: + - nodes/mace_mpa0/222/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/222/StructureOptimization/frames.traj + - nodes/mace_mpa0/222/StructureOptimization/plots.csv + params: + - mace_mpa0_222_StructureOptimization + mace_mpa0_223_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_223_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_213/node-meta.json + metrics: + - nodes/mace_mpa0/223/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/223/StructureOptimization/frames.traj + - nodes/mace_mpa0/223/StructureOptimization/plots.csv + params: + - mace_mpa0_223_StructureOptimization + mace_mpa0_224_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_224_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_214/node-meta.json + metrics: + - nodes/mace_mpa0/224/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/224/StructureOptimization/frames.traj + - nodes/mace_mpa0/224/StructureOptimization/plots.csv + params: + - mace_mpa0_224_StructureOptimization + mace_mpa0_225_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_225_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_227/node-meta.json + metrics: + - nodes/mace_mpa0/225/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/225/StructureOptimization/frames.traj + - nodes/mace_mpa0/225/StructureOptimization/plots.csv + params: + - mace_mpa0_225_StructureOptimization + mace_mpa0_226_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_226_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_221/node-meta.json + metrics: + - nodes/mace_mpa0/226/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/226/StructureOptimization/frames.traj + - nodes/mace_mpa0/226/StructureOptimization/plots.csv + params: + - mace_mpa0_226_StructureOptimization + mace_mpa0_227_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_227_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_238/node-meta.json + metrics: + - nodes/mace_mpa0/227/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/227/StructureOptimization/frames.traj + - nodes/mace_mpa0/227/StructureOptimization/plots.csv + params: + - mace_mpa0_227_StructureOptimization + mace_mpa0_228_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_228_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_232/node-meta.json + metrics: + - nodes/mace_mpa0/228/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/228/StructureOptimization/frames.traj + - nodes/mace_mpa0/228/StructureOptimization/plots.csv + params: + - mace_mpa0_228_StructureOptimization + mace_mpa0_229_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_229_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_222/node-meta.json + metrics: + - nodes/mace_mpa0/229/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/229/StructureOptimization/frames.traj + - nodes/mace_mpa0/229/StructureOptimization/plots.csv + params: + - mace_mpa0_229_StructureOptimization + mace_mpa0_22_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_22_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_24/node-meta.json + metrics: + - nodes/mace_mpa0/22/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/22/StructureOptimization/frames.traj + - nodes/mace_mpa0/22/StructureOptimization/plots.csv + params: + - mace_mpa0_22_StructureOptimization + mace_mpa0_230_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_230_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_225/node-meta.json + metrics: + - nodes/mace_mpa0/230/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/230/StructureOptimization/frames.traj + - nodes/mace_mpa0/230/StructureOptimization/plots.csv + params: + - mace_mpa0_230_StructureOptimization + mace_mpa0_231_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_231_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_234/node-meta.json + metrics: + - nodes/mace_mpa0/231/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/231/StructureOptimization/frames.traj + - nodes/mace_mpa0/231/StructureOptimization/plots.csv + params: + - mace_mpa0_231_StructureOptimization + mace_mpa0_232_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_232_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_229/node-meta.json + metrics: + - nodes/mace_mpa0/232/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/232/StructureOptimization/frames.traj + - nodes/mace_mpa0/232/StructureOptimization/plots.csv + params: + - mace_mpa0_232_StructureOptimization + mace_mpa0_233_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_233_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_230/node-meta.json + metrics: + - nodes/mace_mpa0/233/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/233/StructureOptimization/frames.traj + - nodes/mace_mpa0/233/StructureOptimization/plots.csv + params: + - mace_mpa0_233_StructureOptimization + mace_mpa0_234_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_234_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_223/node-meta.json + metrics: + - nodes/mace_mpa0/234/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/234/StructureOptimization/frames.traj + - nodes/mace_mpa0/234/StructureOptimization/plots.csv + params: + - mace_mpa0_234_StructureOptimization + mace_mpa0_235_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_235_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_246/node-meta.json + metrics: + - nodes/mace_mpa0/235/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/235/StructureOptimization/frames.traj + - nodes/mace_mpa0/235/StructureOptimization/plots.csv + params: + - mace_mpa0_235_StructureOptimization + mace_mpa0_236_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_236_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_241/node-meta.json + metrics: + - nodes/mace_mpa0/236/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/236/StructureOptimization/frames.traj + - nodes/mace_mpa0/236/StructureOptimization/plots.csv + params: + - mace_mpa0_236_StructureOptimization + mace_mpa0_237_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_237_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_235/node-meta.json + metrics: + - nodes/mace_mpa0/237/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/237/StructureOptimization/frames.traj + - nodes/mace_mpa0/237/StructureOptimization/plots.csv + params: + - mace_mpa0_237_StructureOptimization + mace_mpa0_238_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_238_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_245/node-meta.json + metrics: + - nodes/mace_mpa0/238/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/238/StructureOptimization/frames.traj + - nodes/mace_mpa0/238/StructureOptimization/plots.csv + params: + - mace_mpa0_238_StructureOptimization + mace_mpa0_239_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_239_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_236/node-meta.json + metrics: + - nodes/mace_mpa0/239/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/239/StructureOptimization/frames.traj + - nodes/mace_mpa0/239/StructureOptimization/plots.csv + params: + - mace_mpa0_239_StructureOptimization + mace_mpa0_23_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_23_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_23/node-meta.json + metrics: + - nodes/mace_mpa0/23/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/23/StructureOptimization/frames.traj + - nodes/mace_mpa0/23/StructureOptimization/plots.csv + params: + - mace_mpa0_23_StructureOptimization + mace_mpa0_240_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_240_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_242/node-meta.json + metrics: + - nodes/mace_mpa0/240/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/240/StructureOptimization/frames.traj + - nodes/mace_mpa0/240/StructureOptimization/plots.csv + params: + - mace_mpa0_240_StructureOptimization + mace_mpa0_241_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_241_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_233/node-meta.json + metrics: + - nodes/mace_mpa0/241/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/241/StructureOptimization/frames.traj + - nodes/mace_mpa0/241/StructureOptimization/plots.csv + params: + - mace_mpa0_241_StructureOptimization + mace_mpa0_242_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_242_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_231/node-meta.json + metrics: + - nodes/mace_mpa0/242/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/242/StructureOptimization/frames.traj + - nodes/mace_mpa0/242/StructureOptimization/plots.csv + params: + - mace_mpa0_242_StructureOptimization + mace_mpa0_243_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_243_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_240/node-meta.json + metrics: + - nodes/mace_mpa0/243/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/243/StructureOptimization/frames.traj + - nodes/mace_mpa0/243/StructureOptimization/plots.csv + params: + - mace_mpa0_243_StructureOptimization + mace_mpa0_244_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_244_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_243/node-meta.json + metrics: + - nodes/mace_mpa0/244/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/244/StructureOptimization/frames.traj + - nodes/mace_mpa0/244/StructureOptimization/plots.csv + params: + - mace_mpa0_244_StructureOptimization + mace_mpa0_245_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_245_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_239/node-meta.json + metrics: + - nodes/mace_mpa0/245/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/245/StructureOptimization/frames.traj + - nodes/mace_mpa0/245/StructureOptimization/plots.csv + params: + - mace_mpa0_245_StructureOptimization + mace_mpa0_246_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_246_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_244/node-meta.json + metrics: + - nodes/mace_mpa0/246/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/246/StructureOptimization/frames.traj + - nodes/mace_mpa0/246/StructureOptimization/plots.csv + params: + - mace_mpa0_246_StructureOptimization + mace_mpa0_247_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_247_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_252/node-meta.json + metrics: + - nodes/mace_mpa0/247/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/247/StructureOptimization/frames.traj + - nodes/mace_mpa0/247/StructureOptimization/plots.csv + params: + - mace_mpa0_247_StructureOptimization + mace_mpa0_248_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_248_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_272/node-meta.json + metrics: + - nodes/mace_mpa0/248/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/248/StructureOptimization/frames.traj + - nodes/mace_mpa0/248/StructureOptimization/plots.csv + params: + - mace_mpa0_248_StructureOptimization + mace_mpa0_249_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_249_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_237/node-meta.json + metrics: + - nodes/mace_mpa0/249/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/249/StructureOptimization/frames.traj + - nodes/mace_mpa0/249/StructureOptimization/plots.csv + params: + - mace_mpa0_249_StructureOptimization + mace_mpa0_24_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_24_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_21/node-meta.json + metrics: + - nodes/mace_mpa0/24/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/24/StructureOptimization/frames.traj + - nodes/mace_mpa0/24/StructureOptimization/plots.csv + params: + - mace_mpa0_24_StructureOptimization + mace_mpa0_250_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_250_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_247/node-meta.json + metrics: + - nodes/mace_mpa0/250/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/250/StructureOptimization/frames.traj + - nodes/mace_mpa0/250/StructureOptimization/plots.csv + params: + - mace_mpa0_250_StructureOptimization + mace_mpa0_251_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_251_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_259/node-meta.json + metrics: + - nodes/mace_mpa0/251/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/251/StructureOptimization/frames.traj + - nodes/mace_mpa0/251/StructureOptimization/plots.csv + params: + - mace_mpa0_251_StructureOptimization + mace_mpa0_252_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_252_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_251/node-meta.json + metrics: + - nodes/mace_mpa0/252/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/252/StructureOptimization/frames.traj + - nodes/mace_mpa0/252/StructureOptimization/plots.csv + params: + - mace_mpa0_252_StructureOptimization + mace_mpa0_253_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_253_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_248/node-meta.json + metrics: + - nodes/mace_mpa0/253/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/253/StructureOptimization/frames.traj + - nodes/mace_mpa0/253/StructureOptimization/plots.csv + params: + - mace_mpa0_253_StructureOptimization + mace_mpa0_254_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_254_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_249/node-meta.json + metrics: + - nodes/mace_mpa0/254/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/254/StructureOptimization/frames.traj + - nodes/mace_mpa0/254/StructureOptimization/plots.csv + params: + - mace_mpa0_254_StructureOptimization + mace_mpa0_255_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_255_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_256/node-meta.json + metrics: + - nodes/mace_mpa0/255/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/255/StructureOptimization/frames.traj + - nodes/mace_mpa0/255/StructureOptimization/plots.csv + params: + - mace_mpa0_255_StructureOptimization + mace_mpa0_256_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_256_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_254/node-meta.json + metrics: + - nodes/mace_mpa0/256/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/256/StructureOptimization/frames.traj + - nodes/mace_mpa0/256/StructureOptimization/plots.csv + params: + - mace_mpa0_256_StructureOptimization + mace_mpa0_257_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_257_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_255/node-meta.json + metrics: + - nodes/mace_mpa0/257/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/257/StructureOptimization/frames.traj + - nodes/mace_mpa0/257/StructureOptimization/plots.csv + params: + - mace_mpa0_257_StructureOptimization + mace_mpa0_258_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_258_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_250/node-meta.json + metrics: + - nodes/mace_mpa0/258/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/258/StructureOptimization/frames.traj + - nodes/mace_mpa0/258/StructureOptimization/plots.csv + params: + - mace_mpa0_258_StructureOptimization + mace_mpa0_259_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_259_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_263/node-meta.json + metrics: + - nodes/mace_mpa0/259/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/259/StructureOptimization/frames.traj + - nodes/mace_mpa0/259/StructureOptimization/plots.csv + params: + - mace_mpa0_259_StructureOptimization + mace_mpa0_25_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_25_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_22/node-meta.json + metrics: + - nodes/mace_mpa0/25/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/25/StructureOptimization/frames.traj + - nodes/mace_mpa0/25/StructureOptimization/plots.csv + params: + - mace_mpa0_25_StructureOptimization + mace_mpa0_260_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_260_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_269/node-meta.json + metrics: + - nodes/mace_mpa0/260/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/260/StructureOptimization/frames.traj + - nodes/mace_mpa0/260/StructureOptimization/plots.csv + params: + - mace_mpa0_260_StructureOptimization + mace_mpa0_261_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_261_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_260/node-meta.json + metrics: + - nodes/mace_mpa0/261/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/261/StructureOptimization/frames.traj + - nodes/mace_mpa0/261/StructureOptimization/plots.csv + params: + - mace_mpa0_261_StructureOptimization + mace_mpa0_262_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_262_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_266/node-meta.json + metrics: + - nodes/mace_mpa0/262/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/262/StructureOptimization/frames.traj + - nodes/mace_mpa0/262/StructureOptimization/plots.csv + params: + - mace_mpa0_262_StructureOptimization + mace_mpa0_263_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_263_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_258/node-meta.json + metrics: + - nodes/mace_mpa0/263/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/263/StructureOptimization/frames.traj + - nodes/mace_mpa0/263/StructureOptimization/plots.csv + params: + - mace_mpa0_263_StructureOptimization + mace_mpa0_264_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_264_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_257/node-meta.json + metrics: + - nodes/mace_mpa0/264/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/264/StructureOptimization/frames.traj + - nodes/mace_mpa0/264/StructureOptimization/plots.csv + params: + - mace_mpa0_264_StructureOptimization + mace_mpa0_265_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_265_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_261/node-meta.json + metrics: + - nodes/mace_mpa0/265/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/265/StructureOptimization/frames.traj + - nodes/mace_mpa0/265/StructureOptimization/plots.csv + params: + - mace_mpa0_265_StructureOptimization + mace_mpa0_266_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_266_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_262/node-meta.json + metrics: + - nodes/mace_mpa0/266/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/266/StructureOptimization/frames.traj + - nodes/mace_mpa0/266/StructureOptimization/plots.csv + params: + - mace_mpa0_266_StructureOptimization + mace_mpa0_267_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_267_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_264/node-meta.json + metrics: + - nodes/mace_mpa0/267/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/267/StructureOptimization/frames.traj + - nodes/mace_mpa0/267/StructureOptimization/plots.csv + params: + - mace_mpa0_267_StructureOptimization + mace_mpa0_268_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_268_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_287/node-meta.json + metrics: + - nodes/mace_mpa0/268/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/268/StructureOptimization/frames.traj + - nodes/mace_mpa0/268/StructureOptimization/plots.csv + params: + - mace_mpa0_268_StructureOptimization + mace_mpa0_269_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_269_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_268/node-meta.json + metrics: + - nodes/mace_mpa0/269/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/269/StructureOptimization/frames.traj + - nodes/mace_mpa0/269/StructureOptimization/plots.csv + params: + - mace_mpa0_269_StructureOptimization + mace_mpa0_26_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_26_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_25/node-meta.json + metrics: + - nodes/mace_mpa0/26/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/26/StructureOptimization/frames.traj + - nodes/mace_mpa0/26/StructureOptimization/plots.csv + params: + - mace_mpa0_26_StructureOptimization + mace_mpa0_270_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_270_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_265/node-meta.json + metrics: + - nodes/mace_mpa0/270/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/270/StructureOptimization/frames.traj + - nodes/mace_mpa0/270/StructureOptimization/plots.csv + params: + - mace_mpa0_270_StructureOptimization + mace_mpa0_271_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_271_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_267/node-meta.json + metrics: + - nodes/mace_mpa0/271/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/271/StructureOptimization/frames.traj + - nodes/mace_mpa0/271/StructureOptimization/plots.csv + params: + - mace_mpa0_271_StructureOptimization + mace_mpa0_272_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_272_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_273/node-meta.json + metrics: + - nodes/mace_mpa0/272/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/272/StructureOptimization/frames.traj + - nodes/mace_mpa0/272/StructureOptimization/plots.csv + params: + - mace_mpa0_272_StructureOptimization + mace_mpa0_273_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_273_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_271/node-meta.json + metrics: + - nodes/mace_mpa0/273/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/273/StructureOptimization/frames.traj + - nodes/mace_mpa0/273/StructureOptimization/plots.csv + params: + - mace_mpa0_273_StructureOptimization + mace_mpa0_274_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_274_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_274/node-meta.json + metrics: + - nodes/mace_mpa0/274/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/274/StructureOptimization/frames.traj + - nodes/mace_mpa0/274/StructureOptimization/plots.csv + params: + - mace_mpa0_274_StructureOptimization + mace_mpa0_275_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_275_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_277/node-meta.json + metrics: + - nodes/mace_mpa0/275/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/275/StructureOptimization/frames.traj + - nodes/mace_mpa0/275/StructureOptimization/plots.csv + params: + - mace_mpa0_275_StructureOptimization + mace_mpa0_276_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_276_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_275/node-meta.json + metrics: + - nodes/mace_mpa0/276/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/276/StructureOptimization/frames.traj + - nodes/mace_mpa0/276/StructureOptimization/plots.csv + params: + - mace_mpa0_276_StructureOptimization + mace_mpa0_277_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_277_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_278/node-meta.json + metrics: + - nodes/mace_mpa0/277/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/277/StructureOptimization/frames.traj + - nodes/mace_mpa0/277/StructureOptimization/plots.csv + params: + - mace_mpa0_277_StructureOptimization + mace_mpa0_278_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_278_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_276/node-meta.json + metrics: + - nodes/mace_mpa0/278/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/278/StructureOptimization/frames.traj + - nodes/mace_mpa0/278/StructureOptimization/plots.csv + params: + - mace_mpa0_278_StructureOptimization + mace_mpa0_279_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_279_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_279/node-meta.json + metrics: + - nodes/mace_mpa0/279/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/279/StructureOptimization/frames.traj + - nodes/mace_mpa0/279/StructureOptimization/plots.csv + params: + - mace_mpa0_279_StructureOptimization + mace_mpa0_27_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_27_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_26/node-meta.json + metrics: + - nodes/mace_mpa0/27/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/27/StructureOptimization/frames.traj + - nodes/mace_mpa0/27/StructureOptimization/plots.csv + params: + - mace_mpa0_27_StructureOptimization + mace_mpa0_280_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_280_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_270/node-meta.json + metrics: + - nodes/mace_mpa0/280/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/280/StructureOptimization/frames.traj + - nodes/mace_mpa0/280/StructureOptimization/plots.csv + params: + - mace_mpa0_280_StructureOptimization + mace_mpa0_281_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_281_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_283/node-meta.json + metrics: + - nodes/mace_mpa0/281/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/281/StructureOptimization/frames.traj + - nodes/mace_mpa0/281/StructureOptimization/plots.csv + params: + - mace_mpa0_281_StructureOptimization + mace_mpa0_282_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_282_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_281/node-meta.json + metrics: + - nodes/mace_mpa0/282/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/282/StructureOptimization/frames.traj + - nodes/mace_mpa0/282/StructureOptimization/plots.csv + params: + - mace_mpa0_282_StructureOptimization + mace_mpa0_283_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_283_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_280/node-meta.json + metrics: + - nodes/mace_mpa0/283/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/283/StructureOptimization/frames.traj + - nodes/mace_mpa0/283/StructureOptimization/plots.csv + params: + - mace_mpa0_283_StructureOptimization + mace_mpa0_284_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_284_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_282/node-meta.json + metrics: + - nodes/mace_mpa0/284/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/284/StructureOptimization/frames.traj + - nodes/mace_mpa0/284/StructureOptimization/plots.csv + params: + - mace_mpa0_284_StructureOptimization + mace_mpa0_285_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_285_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_284/node-meta.json + metrics: + - nodes/mace_mpa0/285/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/285/StructureOptimization/frames.traj + - nodes/mace_mpa0/285/StructureOptimization/plots.csv + params: + - mace_mpa0_285_StructureOptimization + mace_mpa0_286_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_286_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_285/node-meta.json + metrics: + - nodes/mace_mpa0/286/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/286/StructureOptimization/frames.traj + - nodes/mace_mpa0/286/StructureOptimization/plots.csv + params: + - mace_mpa0_286_StructureOptimization + mace_mpa0_287_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_287_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_286/node-meta.json + metrics: + - nodes/mace_mpa0/287/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/287/StructureOptimization/frames.traj + - nodes/mace_mpa0/287/StructureOptimization/plots.csv + params: + - mace_mpa0_287_StructureOptimization + mace_mpa0_288_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_288_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_290/node-meta.json + metrics: + - nodes/mace_mpa0/288/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/288/StructureOptimization/frames.traj + - nodes/mace_mpa0/288/StructureOptimization/plots.csv + params: + - mace_mpa0_288_StructureOptimization + mace_mpa0_289_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_289_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_291/node-meta.json + metrics: + - nodes/mace_mpa0/289/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/289/StructureOptimization/frames.traj + - nodes/mace_mpa0/289/StructureOptimization/plots.csv + params: + - mace_mpa0_289_StructureOptimization + mace_mpa0_28_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_28_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_32/node-meta.json + metrics: + - nodes/mace_mpa0/28/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/28/StructureOptimization/frames.traj + - nodes/mace_mpa0/28/StructureOptimization/plots.csv + params: + - mace_mpa0_28_StructureOptimization + mace_mpa0_290_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_290_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_288/node-meta.json + metrics: + - nodes/mace_mpa0/290/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/290/StructureOptimization/frames.traj + - nodes/mace_mpa0/290/StructureOptimization/plots.csv + params: + - mace_mpa0_290_StructureOptimization + mace_mpa0_291_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_291_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_289/node-meta.json + metrics: + - nodes/mace_mpa0/291/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/291/StructureOptimization/frames.traj + - nodes/mace_mpa0/291/StructureOptimization/plots.csv + params: + - mace_mpa0_291_StructureOptimization + mace_mpa0_292_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_292_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_292/node-meta.json + metrics: + - nodes/mace_mpa0/292/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/292/StructureOptimization/frames.traj + - nodes/mace_mpa0/292/StructureOptimization/plots.csv + params: + - mace_mpa0_292_StructureOptimization + mace_mpa0_293_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_293_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_293/node-meta.json + metrics: + - nodes/mace_mpa0/293/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/293/StructureOptimization/frames.traj + - nodes/mace_mpa0/293/StructureOptimization/plots.csv + params: + - mace_mpa0_293_StructureOptimization + mace_mpa0_294_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_294_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_294/node-meta.json + metrics: + - nodes/mace_mpa0/294/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/294/StructureOptimization/frames.traj + - nodes/mace_mpa0/294/StructureOptimization/plots.csv + params: + - mace_mpa0_294_StructureOptimization + mace_mpa0_295_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_295_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_295/node-meta.json + metrics: + - nodes/mace_mpa0/295/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/295/StructureOptimization/frames.traj + - nodes/mace_mpa0/295/StructureOptimization/plots.csv + params: + - mace_mpa0_295_StructureOptimization + mace_mpa0_296_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_296_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_296/node-meta.json + metrics: + - nodes/mace_mpa0/296/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/296/StructureOptimization/frames.traj + - nodes/mace_mpa0/296/StructureOptimization/plots.csv + params: + - mace_mpa0_296_StructureOptimization + mace_mpa0_297_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_297_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_298/node-meta.json + metrics: + - nodes/mace_mpa0/297/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/297/StructureOptimization/frames.traj + - nodes/mace_mpa0/297/StructureOptimization/plots.csv + params: + - mace_mpa0_297_StructureOptimization + mace_mpa0_298_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_298_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_297/node-meta.json + metrics: + - nodes/mace_mpa0/298/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/298/StructureOptimization/frames.traj + - nodes/mace_mpa0/298/StructureOptimization/plots.csv + params: + - mace_mpa0_298_StructureOptimization + mace_mpa0_299_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_299_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_299/node-meta.json + metrics: + - nodes/mace_mpa0/299/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/299/StructureOptimization/frames.traj + - nodes/mace_mpa0/299/StructureOptimization/plots.csv + params: + - mace_mpa0_299_StructureOptimization + mace_mpa0_29_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_29_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_62/node-meta.json + metrics: + - nodes/mace_mpa0/29/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/29/StructureOptimization/frames.traj + - nodes/mace_mpa0/29/StructureOptimization/plots.csv + params: + - mace_mpa0_29_StructureOptimization + mace_mpa0_2_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_2_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_1/node-meta.json + metrics: + - nodes/mace_mpa0/2/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/2/StructureOptimization/frames.traj + - nodes/mace_mpa0/2/StructureOptimization/plots.csv + params: + - mace_mpa0_2_StructureOptimization + mace_mpa0_300_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_300_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_300/node-meta.json + metrics: + - nodes/mace_mpa0/300/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/300/StructureOptimization/frames.traj + - nodes/mace_mpa0/300/StructureOptimization/plots.csv + params: + - mace_mpa0_300_StructureOptimization + mace_mpa0_301_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_301_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_302/node-meta.json + metrics: + - nodes/mace_mpa0/301/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/301/StructureOptimization/frames.traj + - nodes/mace_mpa0/301/StructureOptimization/plots.csv + params: + - mace_mpa0_301_StructureOptimization + mace_mpa0_302_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_302_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_304/node-meta.json + metrics: + - nodes/mace_mpa0/302/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/302/StructureOptimization/frames.traj + - nodes/mace_mpa0/302/StructureOptimization/plots.csv + params: + - mace_mpa0_302_StructureOptimization + mace_mpa0_303_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_303_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_301/node-meta.json + metrics: + - nodes/mace_mpa0/303/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/303/StructureOptimization/frames.traj + - nodes/mace_mpa0/303/StructureOptimization/plots.csv + params: + - mace_mpa0_303_StructureOptimization + mace_mpa0_304_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_304_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_303/node-meta.json + metrics: + - nodes/mace_mpa0/304/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/304/StructureOptimization/frames.traj + - nodes/mace_mpa0/304/StructureOptimization/plots.csv + params: + - mace_mpa0_304_StructureOptimization + mace_mpa0_305_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_305_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_305/node-meta.json + metrics: + - nodes/mace_mpa0/305/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/305/StructureOptimization/frames.traj + - nodes/mace_mpa0/305/StructureOptimization/plots.csv + params: + - mace_mpa0_305_StructureOptimization + mace_mpa0_306_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_306_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_306/node-meta.json + metrics: + - nodes/mace_mpa0/306/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/306/StructureOptimization/frames.traj + - nodes/mace_mpa0/306/StructureOptimization/plots.csv + params: + - mace_mpa0_306_StructureOptimization + mace_mpa0_307_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_307_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_307/node-meta.json + metrics: + - nodes/mace_mpa0/307/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/307/StructureOptimization/frames.traj + - nodes/mace_mpa0/307/StructureOptimization/plots.csv + params: + - mace_mpa0_307_StructureOptimization + mace_mpa0_308_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_308_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_308/node-meta.json + metrics: + - nodes/mace_mpa0/308/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/308/StructureOptimization/frames.traj + - nodes/mace_mpa0/308/StructureOptimization/plots.csv + params: + - mace_mpa0_308_StructureOptimization + mace_mpa0_309_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_309_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_309/node-meta.json + metrics: + - nodes/mace_mpa0/309/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/309/StructureOptimization/frames.traj + - nodes/mace_mpa0/309/StructureOptimization/plots.csv + params: + - mace_mpa0_309_StructureOptimization + mace_mpa0_30_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_30_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_36/node-meta.json + metrics: + - nodes/mace_mpa0/30/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/30/StructureOptimization/frames.traj + - nodes/mace_mpa0/30/StructureOptimization/plots.csv + params: + - mace_mpa0_30_StructureOptimization + mace_mpa0_310_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_310_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_310/node-meta.json + metrics: + - nodes/mace_mpa0/310/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/310/StructureOptimization/frames.traj + - nodes/mace_mpa0/310/StructureOptimization/plots.csv + params: + - mace_mpa0_310_StructureOptimization + mace_mpa0_311_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_311_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_311/node-meta.json + metrics: + - nodes/mace_mpa0/311/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/311/StructureOptimization/frames.traj + - nodes/mace_mpa0/311/StructureOptimization/plots.csv + params: + - mace_mpa0_311_StructureOptimization + mace_mpa0_312_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_312_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_313/node-meta.json + metrics: + - nodes/mace_mpa0/312/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/312/StructureOptimization/frames.traj + - nodes/mace_mpa0/312/StructureOptimization/plots.csv + params: + - mace_mpa0_312_StructureOptimization + mace_mpa0_313_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_313_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_312/node-meta.json + metrics: + - nodes/mace_mpa0/313/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/313/StructureOptimization/frames.traj + - nodes/mace_mpa0/313/StructureOptimization/plots.csv + params: + - mace_mpa0_313_StructureOptimization + mace_mpa0_314_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_314_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_314/node-meta.json + metrics: + - nodes/mace_mpa0/314/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/314/StructureOptimization/frames.traj + - nodes/mace_mpa0/314/StructureOptimization/plots.csv + params: + - mace_mpa0_314_StructureOptimization + mace_mpa0_315_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_315_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_315/node-meta.json + metrics: + - nodes/mace_mpa0/315/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/315/StructureOptimization/frames.traj + - nodes/mace_mpa0/315/StructureOptimization/plots.csv + params: + - mace_mpa0_315_StructureOptimization + mace_mpa0_316_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_316_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_316/node-meta.json + metrics: + - nodes/mace_mpa0/316/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/316/StructureOptimization/frames.traj + - nodes/mace_mpa0/316/StructureOptimization/plots.csv + params: + - mace_mpa0_316_StructureOptimization + mace_mpa0_317_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_317_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_317/node-meta.json + metrics: + - nodes/mace_mpa0/317/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/317/StructureOptimization/frames.traj + - nodes/mace_mpa0/317/StructureOptimization/plots.csv + params: + - mace_mpa0_317_StructureOptimization + mace_mpa0_318_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_318_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_318/node-meta.json + metrics: + - nodes/mace_mpa0/318/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/318/StructureOptimization/frames.traj + - nodes/mace_mpa0/318/StructureOptimization/plots.csv + params: + - mace_mpa0_318_StructureOptimization + mace_mpa0_319_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_319_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_319/node-meta.json + metrics: + - nodes/mace_mpa0/319/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/319/StructureOptimization/frames.traj + - nodes/mace_mpa0/319/StructureOptimization/plots.csv + params: + - mace_mpa0_319_StructureOptimization + mace_mpa0_31_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_31_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_55/node-meta.json + metrics: + - nodes/mace_mpa0/31/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/31/StructureOptimization/frames.traj + - nodes/mace_mpa0/31/StructureOptimization/plots.csv + params: + - mace_mpa0_31_StructureOptimization + mace_mpa0_320_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_320_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_320/node-meta.json + metrics: + - nodes/mace_mpa0/320/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/320/StructureOptimization/frames.traj + - nodes/mace_mpa0/320/StructureOptimization/plots.csv + params: + - mace_mpa0_320_StructureOptimization + mace_mpa0_321_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_321_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_321/node-meta.json + metrics: + - nodes/mace_mpa0/321/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/321/StructureOptimization/frames.traj + - nodes/mace_mpa0/321/StructureOptimization/plots.csv + params: + - mace_mpa0_321_StructureOptimization + mace_mpa0_322_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_322_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_322/node-meta.json + metrics: + - nodes/mace_mpa0/322/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/322/StructureOptimization/frames.traj + - nodes/mace_mpa0/322/StructureOptimization/plots.csv + params: + - mace_mpa0_322_StructureOptimization + mace_mpa0_323_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_323_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_327/node-meta.json + metrics: + - nodes/mace_mpa0/323/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/323/StructureOptimization/frames.traj + - nodes/mace_mpa0/323/StructureOptimization/plots.csv + params: + - mace_mpa0_323_StructureOptimization + mace_mpa0_324_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_324_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_323/node-meta.json + metrics: + - nodes/mace_mpa0/324/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/324/StructureOptimization/frames.traj + - nodes/mace_mpa0/324/StructureOptimization/plots.csv + params: + - mace_mpa0_324_StructureOptimization + mace_mpa0_325_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_325_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_324/node-meta.json + metrics: + - nodes/mace_mpa0/325/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/325/StructureOptimization/frames.traj + - nodes/mace_mpa0/325/StructureOptimization/plots.csv + params: + - mace_mpa0_325_StructureOptimization + mace_mpa0_326_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_326_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_325/node-meta.json + metrics: + - nodes/mace_mpa0/326/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/326/StructureOptimization/frames.traj + - nodes/mace_mpa0/326/StructureOptimization/plots.csv + params: + - mace_mpa0_326_StructureOptimization + mace_mpa0_327_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_327_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_326/node-meta.json + metrics: + - nodes/mace_mpa0/327/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/327/StructureOptimization/frames.traj + - nodes/mace_mpa0/327/StructureOptimization/plots.csv + params: + - mace_mpa0_327_StructureOptimization + mace_mpa0_328_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_328_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_328/node-meta.json + metrics: + - nodes/mace_mpa0/328/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/328/StructureOptimization/frames.traj + - nodes/mace_mpa0/328/StructureOptimization/plots.csv + params: + - mace_mpa0_328_StructureOptimization + mace_mpa0_329_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_329_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_329/node-meta.json + metrics: + - nodes/mace_mpa0/329/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/329/StructureOptimization/frames.traj + - nodes/mace_mpa0/329/StructureOptimization/plots.csv + params: + - mace_mpa0_329_StructureOptimization + mace_mpa0_32_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_32_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_165/node-meta.json + metrics: + - nodes/mace_mpa0/32/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/32/StructureOptimization/frames.traj + - nodes/mace_mpa0/32/StructureOptimization/plots.csv + params: + - mace_mpa0_32_StructureOptimization + mace_mpa0_330_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_330_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_330/node-meta.json + metrics: + - nodes/mace_mpa0/330/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/330/StructureOptimization/frames.traj + - nodes/mace_mpa0/330/StructureOptimization/plots.csv + params: + - mace_mpa0_330_StructureOptimization + mace_mpa0_331_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_331_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_331/node-meta.json + metrics: + - nodes/mace_mpa0/331/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/331/StructureOptimization/frames.traj + - nodes/mace_mpa0/331/StructureOptimization/plots.csv + params: + - mace_mpa0_331_StructureOptimization + mace_mpa0_332_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_332_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_332/node-meta.json + metrics: + - nodes/mace_mpa0/332/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/332/StructureOptimization/frames.traj + - nodes/mace_mpa0/332/StructureOptimization/plots.csv + params: + - mace_mpa0_332_StructureOptimization + mace_mpa0_333_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_333_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_333/node-meta.json + metrics: + - nodes/mace_mpa0/333/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/333/StructureOptimization/frames.traj + - nodes/mace_mpa0/333/StructureOptimization/plots.csv + params: + - mace_mpa0_333_StructureOptimization + mace_mpa0_334_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_334_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_335/node-meta.json + metrics: + - nodes/mace_mpa0/334/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/334/StructureOptimization/frames.traj + - nodes/mace_mpa0/334/StructureOptimization/plots.csv + params: + - mace_mpa0_334_StructureOptimization + mace_mpa0_335_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_335_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_334/node-meta.json + metrics: + - nodes/mace_mpa0/335/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/335/StructureOptimization/frames.traj + - nodes/mace_mpa0/335/StructureOptimization/plots.csv + params: + - mace_mpa0_335_StructureOptimization + mace_mpa0_336_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_336_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_336/node-meta.json + metrics: + - nodes/mace_mpa0/336/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/336/StructureOptimization/frames.traj + - nodes/mace_mpa0/336/StructureOptimization/plots.csv + params: + - mace_mpa0_336_StructureOptimization + mace_mpa0_337_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_337_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_337/node-meta.json + metrics: + - nodes/mace_mpa0/337/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/337/StructureOptimization/frames.traj + - nodes/mace_mpa0/337/StructureOptimization/plots.csv + params: + - mace_mpa0_337_StructureOptimization + mace_mpa0_338_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_338_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_338/node-meta.json + metrics: + - nodes/mace_mpa0/338/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/338/StructureOptimization/frames.traj + - nodes/mace_mpa0/338/StructureOptimization/plots.csv + params: + - mace_mpa0_338_StructureOptimization + mace_mpa0_339_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_339_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_339/node-meta.json + metrics: + - nodes/mace_mpa0/339/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/339/StructureOptimization/frames.traj + - nodes/mace_mpa0/339/StructureOptimization/plots.csv + params: + - mace_mpa0_339_StructureOptimization + mace_mpa0_33_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_33_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_68/node-meta.json + metrics: + - nodes/mace_mpa0/33/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/33/StructureOptimization/frames.traj + - nodes/mace_mpa0/33/StructureOptimization/plots.csv + params: + - mace_mpa0_33_StructureOptimization + mace_mpa0_340_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_340_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_340/node-meta.json + metrics: + - nodes/mace_mpa0/340/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/340/StructureOptimization/frames.traj + - nodes/mace_mpa0/340/StructureOptimization/plots.csv + params: + - mace_mpa0_340_StructureOptimization + mace_mpa0_341_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_341_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_341/node-meta.json + metrics: + - nodes/mace_mpa0/341/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/341/StructureOptimization/frames.traj + - nodes/mace_mpa0/341/StructureOptimization/plots.csv + params: + - mace_mpa0_341_StructureOptimization + mace_mpa0_342_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_342_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_342/node-meta.json + metrics: + - nodes/mace_mpa0/342/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/342/StructureOptimization/frames.traj + - nodes/mace_mpa0/342/StructureOptimization/plots.csv + params: + - mace_mpa0_342_StructureOptimization + mace_mpa0_343_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_343_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_343/node-meta.json + metrics: + - nodes/mace_mpa0/343/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/343/StructureOptimization/frames.traj + - nodes/mace_mpa0/343/StructureOptimization/plots.csv + params: + - mace_mpa0_343_StructureOptimization + mace_mpa0_344_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_344_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_344/node-meta.json + metrics: + - nodes/mace_mpa0/344/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/344/StructureOptimization/frames.traj + - nodes/mace_mpa0/344/StructureOptimization/plots.csv + params: + - mace_mpa0_344_StructureOptimization + mace_mpa0_345_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_345_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_345/node-meta.json + metrics: + - nodes/mace_mpa0/345/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/345/StructureOptimization/frames.traj + - nodes/mace_mpa0/345/StructureOptimization/plots.csv + params: + - mace_mpa0_345_StructureOptimization + mace_mpa0_346_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_346_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_346/node-meta.json + metrics: + - nodes/mace_mpa0/346/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/346/StructureOptimization/frames.traj + - nodes/mace_mpa0/346/StructureOptimization/plots.csv + params: + - mace_mpa0_346_StructureOptimization + mace_mpa0_347_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_347_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_347/node-meta.json + metrics: + - nodes/mace_mpa0/347/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/347/StructureOptimization/frames.traj + - nodes/mace_mpa0/347/StructureOptimization/plots.csv + params: + - mace_mpa0_347_StructureOptimization + mace_mpa0_348_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_348_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_348/node-meta.json + metrics: + - nodes/mace_mpa0/348/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/348/StructureOptimization/frames.traj + - nodes/mace_mpa0/348/StructureOptimization/plots.csv + params: + - mace_mpa0_348_StructureOptimization + mace_mpa0_349_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_349_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_349/node-meta.json + metrics: + - nodes/mace_mpa0/349/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/349/StructureOptimization/frames.traj + - nodes/mace_mpa0/349/StructureOptimization/plots.csv + params: + - mace_mpa0_349_StructureOptimization + mace_mpa0_34_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_34_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_30/node-meta.json + metrics: + - nodes/mace_mpa0/34/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/34/StructureOptimization/frames.traj + - nodes/mace_mpa0/34/StructureOptimization/plots.csv + params: + - mace_mpa0_34_StructureOptimization + mace_mpa0_350_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_350_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_350/node-meta.json + metrics: + - nodes/mace_mpa0/350/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/350/StructureOptimization/frames.traj + - nodes/mace_mpa0/350/StructureOptimization/plots.csv + params: + - mace_mpa0_350_StructureOptimization + mace_mpa0_351_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_351_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_351/node-meta.json + metrics: + - nodes/mace_mpa0/351/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/351/StructureOptimization/frames.traj + - nodes/mace_mpa0/351/StructureOptimization/plots.csv + params: + - mace_mpa0_351_StructureOptimization + mace_mpa0_352_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_352_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_352/node-meta.json + metrics: + - nodes/mace_mpa0/352/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/352/StructureOptimization/frames.traj + - nodes/mace_mpa0/352/StructureOptimization/plots.csv + params: + - mace_mpa0_352_StructureOptimization + mace_mpa0_353_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_353_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_354/node-meta.json + metrics: + - nodes/mace_mpa0/353/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/353/StructureOptimization/frames.traj + - nodes/mace_mpa0/353/StructureOptimization/plots.csv + params: + - mace_mpa0_353_StructureOptimization + mace_mpa0_354_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_354_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_353/node-meta.json + metrics: + - nodes/mace_mpa0/354/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/354/StructureOptimization/frames.traj + - nodes/mace_mpa0/354/StructureOptimization/plots.csv + params: + - mace_mpa0_354_StructureOptimization + mace_mpa0_355_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_355_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_355/node-meta.json + metrics: + - nodes/mace_mpa0/355/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/355/StructureOptimization/frames.traj + - nodes/mace_mpa0/355/StructureOptimization/plots.csv + params: + - mace_mpa0_355_StructureOptimization + mace_mpa0_356_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_356_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_356/node-meta.json + metrics: + - nodes/mace_mpa0/356/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/356/StructureOptimization/frames.traj + - nodes/mace_mpa0/356/StructureOptimization/plots.csv + params: + - mace_mpa0_356_StructureOptimization + mace_mpa0_357_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_357_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_358/node-meta.json + metrics: + - nodes/mace_mpa0/357/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/357/StructureOptimization/frames.traj + - nodes/mace_mpa0/357/StructureOptimization/plots.csv + params: + - mace_mpa0_357_StructureOptimization + mace_mpa0_358_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_358_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_357/node-meta.json + metrics: + - nodes/mace_mpa0/358/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/358/StructureOptimization/frames.traj + - nodes/mace_mpa0/358/StructureOptimization/plots.csv + params: + - mace_mpa0_358_StructureOptimization + mace_mpa0_359_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_359_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_359/node-meta.json + metrics: + - nodes/mace_mpa0/359/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/359/StructureOptimization/frames.traj + - nodes/mace_mpa0/359/StructureOptimization/plots.csv + params: + - mace_mpa0_359_StructureOptimization + mace_mpa0_35_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_35_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_67/node-meta.json + metrics: + - nodes/mace_mpa0/35/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/35/StructureOptimization/frames.traj + - nodes/mace_mpa0/35/StructureOptimization/plots.csv + params: + - mace_mpa0_35_StructureOptimization + mace_mpa0_360_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_360_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_360/node-meta.json + metrics: + - nodes/mace_mpa0/360/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/360/StructureOptimization/frames.traj + - nodes/mace_mpa0/360/StructureOptimization/plots.csv + params: + - mace_mpa0_360_StructureOptimization + mace_mpa0_361_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_361_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_361/node-meta.json + metrics: + - nodes/mace_mpa0/361/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/361/StructureOptimization/frames.traj + - nodes/mace_mpa0/361/StructureOptimization/plots.csv + params: + - mace_mpa0_361_StructureOptimization + mace_mpa0_362_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_362_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_362/node-meta.json + metrics: + - nodes/mace_mpa0/362/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/362/StructureOptimization/frames.traj + - nodes/mace_mpa0/362/StructureOptimization/plots.csv + params: + - mace_mpa0_362_StructureOptimization + mace_mpa0_363_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_363_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_363/node-meta.json + metrics: + - nodes/mace_mpa0/363/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/363/StructureOptimization/frames.traj + - nodes/mace_mpa0/363/StructureOptimization/plots.csv + params: + - mace_mpa0_363_StructureOptimization + mace_mpa0_364_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_364_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_364/node-meta.json + metrics: + - nodes/mace_mpa0/364/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/364/StructureOptimization/frames.traj + - nodes/mace_mpa0/364/StructureOptimization/plots.csv + params: + - mace_mpa0_364_StructureOptimization + mace_mpa0_365_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_365_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_365/node-meta.json + metrics: + - nodes/mace_mpa0/365/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/365/StructureOptimization/frames.traj + - nodes/mace_mpa0/365/StructureOptimization/plots.csv + params: + - mace_mpa0_365_StructureOptimization + mace_mpa0_366_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_366_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_366/node-meta.json + metrics: + - nodes/mace_mpa0/366/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/366/StructureOptimization/frames.traj + - nodes/mace_mpa0/366/StructureOptimization/plots.csv + params: + - mace_mpa0_366_StructureOptimization + mace_mpa0_367_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_367_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_367/node-meta.json + metrics: + - nodes/mace_mpa0/367/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/367/StructureOptimization/frames.traj + - nodes/mace_mpa0/367/StructureOptimization/plots.csv + params: + - mace_mpa0_367_StructureOptimization + mace_mpa0_368_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_368_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_368/node-meta.json + metrics: + - nodes/mace_mpa0/368/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/368/StructureOptimization/frames.traj + - nodes/mace_mpa0/368/StructureOptimization/plots.csv + params: + - mace_mpa0_368_StructureOptimization + mace_mpa0_369_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_369_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_369/node-meta.json + metrics: + - nodes/mace_mpa0/369/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/369/StructureOptimization/frames.traj + - nodes/mace_mpa0/369/StructureOptimization/plots.csv + params: + - mace_mpa0_369_StructureOptimization + mace_mpa0_36_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_36_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_28/node-meta.json + metrics: + - nodes/mace_mpa0/36/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/36/StructureOptimization/frames.traj + - nodes/mace_mpa0/36/StructureOptimization/plots.csv + params: + - mace_mpa0_36_StructureOptimization + mace_mpa0_370_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_370_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_371/node-meta.json + metrics: + - nodes/mace_mpa0/370/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/370/StructureOptimization/frames.traj + - nodes/mace_mpa0/370/StructureOptimization/plots.csv + params: + - mace_mpa0_370_StructureOptimization + mace_mpa0_371_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_371_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_370/node-meta.json + metrics: + - nodes/mace_mpa0/371/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/371/StructureOptimization/frames.traj + - nodes/mace_mpa0/371/StructureOptimization/plots.csv + params: + - mace_mpa0_371_StructureOptimization + mace_mpa0_372_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_372_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_372/node-meta.json + metrics: + - nodes/mace_mpa0/372/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/372/StructureOptimization/frames.traj + - nodes/mace_mpa0/372/StructureOptimization/plots.csv + params: + - mace_mpa0_372_StructureOptimization + mace_mpa0_373_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_373_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_375/node-meta.json + metrics: + - nodes/mace_mpa0/373/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/373/StructureOptimization/frames.traj + - nodes/mace_mpa0/373/StructureOptimization/plots.csv + params: + - mace_mpa0_373_StructureOptimization + mace_mpa0_374_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_374_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_373/node-meta.json + metrics: + - nodes/mace_mpa0/374/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/374/StructureOptimization/frames.traj + - nodes/mace_mpa0/374/StructureOptimization/plots.csv + params: + - mace_mpa0_374_StructureOptimization + mace_mpa0_375_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_375_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_374/node-meta.json + metrics: + - nodes/mace_mpa0/375/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/375/StructureOptimization/frames.traj + - nodes/mace_mpa0/375/StructureOptimization/plots.csv + params: + - mace_mpa0_375_StructureOptimization + mace_mpa0_376_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_376_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_378/node-meta.json + metrics: + - nodes/mace_mpa0/376/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/376/StructureOptimization/frames.traj + - nodes/mace_mpa0/376/StructureOptimization/plots.csv + params: + - mace_mpa0_376_StructureOptimization + mace_mpa0_377_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_377_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_376/node-meta.json + metrics: + - nodes/mace_mpa0/377/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/377/StructureOptimization/frames.traj + - nodes/mace_mpa0/377/StructureOptimization/plots.csv + params: + - mace_mpa0_377_StructureOptimization + mace_mpa0_378_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_378_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_377/node-meta.json + metrics: + - nodes/mace_mpa0/378/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/378/StructureOptimization/frames.traj + - nodes/mace_mpa0/378/StructureOptimization/plots.csv + params: + - mace_mpa0_378_StructureOptimization + mace_mpa0_379_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_379_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_379/node-meta.json + metrics: + - nodes/mace_mpa0/379/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/379/StructureOptimization/frames.traj + - nodes/mace_mpa0/379/StructureOptimization/plots.csv + params: + - mace_mpa0_379_StructureOptimization + mace_mpa0_37_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_37_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_29/node-meta.json + metrics: + - nodes/mace_mpa0/37/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/37/StructureOptimization/frames.traj + - nodes/mace_mpa0/37/StructureOptimization/plots.csv + params: + - mace_mpa0_37_StructureOptimization + mace_mpa0_380_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_380_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_380/node-meta.json + metrics: + - nodes/mace_mpa0/380/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/380/StructureOptimization/frames.traj + - nodes/mace_mpa0/380/StructureOptimization/plots.csv + params: + - mace_mpa0_380_StructureOptimization + mace_mpa0_381_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_381_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_381/node-meta.json + metrics: + - nodes/mace_mpa0/381/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/381/StructureOptimization/frames.traj + - nodes/mace_mpa0/381/StructureOptimization/plots.csv + params: + - mace_mpa0_381_StructureOptimization + mace_mpa0_382_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_382_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_382/node-meta.json + metrics: + - nodes/mace_mpa0/382/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/382/StructureOptimization/frames.traj + - nodes/mace_mpa0/382/StructureOptimization/plots.csv + params: + - mace_mpa0_382_StructureOptimization + mace_mpa0_383_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_383_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_383/node-meta.json + metrics: + - nodes/mace_mpa0/383/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/383/StructureOptimization/frames.traj + - nodes/mace_mpa0/383/StructureOptimization/plots.csv + params: + - mace_mpa0_383_StructureOptimization + mace_mpa0_384_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_384_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_384/node-meta.json + metrics: + - nodes/mace_mpa0/384/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/384/StructureOptimization/frames.traj + - nodes/mace_mpa0/384/StructureOptimization/plots.csv + params: + - mace_mpa0_384_StructureOptimization + mace_mpa0_385_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_385_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_385/node-meta.json + metrics: + - nodes/mace_mpa0/385/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/385/StructureOptimization/frames.traj + - nodes/mace_mpa0/385/StructureOptimization/plots.csv + params: + - mace_mpa0_385_StructureOptimization + mace_mpa0_386_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_386_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_386/node-meta.json + metrics: + - nodes/mace_mpa0/386/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/386/StructureOptimization/frames.traj + - nodes/mace_mpa0/386/StructureOptimization/plots.csv + params: + - mace_mpa0_386_StructureOptimization + mace_mpa0_387_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_387_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_387/node-meta.json + metrics: + - nodes/mace_mpa0/387/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/387/StructureOptimization/frames.traj + - nodes/mace_mpa0/387/StructureOptimization/plots.csv + params: + - mace_mpa0_387_StructureOptimization + mace_mpa0_388_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_388_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_388/node-meta.json + metrics: + - nodes/mace_mpa0/388/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/388/StructureOptimization/frames.traj + - nodes/mace_mpa0/388/StructureOptimization/plots.csv + params: + - mace_mpa0_388_StructureOptimization + mace_mpa0_389_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_389_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_389/node-meta.json + metrics: + - nodes/mace_mpa0/389/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/389/StructureOptimization/frames.traj + - nodes/mace_mpa0/389/StructureOptimization/plots.csv + params: + - mace_mpa0_389_StructureOptimization + mace_mpa0_38_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_38_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_31/node-meta.json + metrics: + - nodes/mace_mpa0/38/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/38/StructureOptimization/frames.traj + - nodes/mace_mpa0/38/StructureOptimization/plots.csv + params: + - mace_mpa0_38_StructureOptimization + mace_mpa0_390_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_390_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_390/node-meta.json + metrics: + - nodes/mace_mpa0/390/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/390/StructureOptimization/frames.traj + - nodes/mace_mpa0/390/StructureOptimization/plots.csv + params: + - mace_mpa0_390_StructureOptimization + mace_mpa0_391_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_391_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_391/node-meta.json + metrics: + - nodes/mace_mpa0/391/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/391/StructureOptimization/frames.traj + - nodes/mace_mpa0/391/StructureOptimization/plots.csv + params: + - mace_mpa0_391_StructureOptimization + mace_mpa0_392_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_392_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_392/node-meta.json + metrics: + - nodes/mace_mpa0/392/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/392/StructureOptimization/frames.traj + - nodes/mace_mpa0/392/StructureOptimization/plots.csv + params: + - mace_mpa0_392_StructureOptimization + mace_mpa0_393_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_393_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_393/node-meta.json + metrics: + - nodes/mace_mpa0/393/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/393/StructureOptimization/frames.traj + - nodes/mace_mpa0/393/StructureOptimization/plots.csv + params: + - mace_mpa0_393_StructureOptimization + mace_mpa0_394_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_394_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_394/node-meta.json + metrics: + - nodes/mace_mpa0/394/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/394/StructureOptimization/frames.traj + - nodes/mace_mpa0/394/StructureOptimization/plots.csv + params: + - mace_mpa0_394_StructureOptimization + mace_mpa0_395_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_395_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_395/node-meta.json + metrics: + - nodes/mace_mpa0/395/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/395/StructureOptimization/frames.traj + - nodes/mace_mpa0/395/StructureOptimization/plots.csv + params: + - mace_mpa0_395_StructureOptimization + mace_mpa0_396_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_396_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_396/node-meta.json + metrics: + - nodes/mace_mpa0/396/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/396/StructureOptimization/frames.traj + - nodes/mace_mpa0/396/StructureOptimization/plots.csv + params: + - mace_mpa0_396_StructureOptimization + mace_mpa0_397_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_397_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_398/node-meta.json + metrics: + - nodes/mace_mpa0/397/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/397/StructureOptimization/frames.traj + - nodes/mace_mpa0/397/StructureOptimization/plots.csv + params: + - mace_mpa0_397_StructureOptimization + mace_mpa0_398_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_398_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_397/node-meta.json + metrics: + - nodes/mace_mpa0/398/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/398/StructureOptimization/frames.traj + - nodes/mace_mpa0/398/StructureOptimization/plots.csv + params: + - mace_mpa0_398_StructureOptimization + mace_mpa0_399_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_399_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_399/node-meta.json + metrics: + - nodes/mace_mpa0/399/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/399/StructureOptimization/frames.traj + - nodes/mace_mpa0/399/StructureOptimization/plots.csv + params: + - mace_mpa0_399_StructureOptimization + mace_mpa0_39_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_39_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_34/node-meta.json + metrics: + - nodes/mace_mpa0/39/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/39/StructureOptimization/frames.traj + - nodes/mace_mpa0/39/StructureOptimization/plots.csv + params: + - mace_mpa0_39_StructureOptimization + mace_mpa0_3_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_3_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_2/node-meta.json + metrics: + - nodes/mace_mpa0/3/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/3/StructureOptimization/frames.traj + - nodes/mace_mpa0/3/StructureOptimization/plots.csv + params: + - mace_mpa0_3_StructureOptimization + mace_mpa0_400_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_400_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_400/node-meta.json + metrics: + - nodes/mace_mpa0/400/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/400/StructureOptimization/frames.traj + - nodes/mace_mpa0/400/StructureOptimization/plots.csv + params: + - mace_mpa0_400_StructureOptimization + mace_mpa0_401_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_401_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_401/node-meta.json + metrics: + - nodes/mace_mpa0/401/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/401/StructureOptimization/frames.traj + - nodes/mace_mpa0/401/StructureOptimization/plots.csv + params: + - mace_mpa0_401_StructureOptimization + mace_mpa0_402_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_402_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_402/node-meta.json + metrics: + - nodes/mace_mpa0/402/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/402/StructureOptimization/frames.traj + - nodes/mace_mpa0/402/StructureOptimization/plots.csv + params: + - mace_mpa0_402_StructureOptimization + mace_mpa0_403_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_403_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_403/node-meta.json + metrics: + - nodes/mace_mpa0/403/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/403/StructureOptimization/frames.traj + - nodes/mace_mpa0/403/StructureOptimization/plots.csv + params: + - mace_mpa0_403_StructureOptimization + mace_mpa0_404_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_404_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_405/node-meta.json + metrics: + - nodes/mace_mpa0/404/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/404/StructureOptimization/frames.traj + - nodes/mace_mpa0/404/StructureOptimization/plots.csv + params: + - mace_mpa0_404_StructureOptimization + mace_mpa0_405_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_405_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_404/node-meta.json + metrics: + - nodes/mace_mpa0/405/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/405/StructureOptimization/frames.traj + - nodes/mace_mpa0/405/StructureOptimization/plots.csv + params: + - mace_mpa0_405_StructureOptimization + mace_mpa0_406_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_406_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_406/node-meta.json + metrics: + - nodes/mace_mpa0/406/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/406/StructureOptimization/frames.traj + - nodes/mace_mpa0/406/StructureOptimization/plots.csv + params: + - mace_mpa0_406_StructureOptimization + mace_mpa0_407_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_407_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_407/node-meta.json + metrics: + - nodes/mace_mpa0/407/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/407/StructureOptimization/frames.traj + - nodes/mace_mpa0/407/StructureOptimization/plots.csv + params: + - mace_mpa0_407_StructureOptimization + mace_mpa0_408_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_408_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_408/node-meta.json + metrics: + - nodes/mace_mpa0/408/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/408/StructureOptimization/frames.traj + - nodes/mace_mpa0/408/StructureOptimization/plots.csv + params: + - mace_mpa0_408_StructureOptimization + mace_mpa0_409_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_409_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_409/node-meta.json + metrics: + - nodes/mace_mpa0/409/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/409/StructureOptimization/frames.traj + - nodes/mace_mpa0/409/StructureOptimization/plots.csv + params: + - mace_mpa0_409_StructureOptimization + mace_mpa0_40_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_40_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_27/node-meta.json + metrics: + - nodes/mace_mpa0/40/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/40/StructureOptimization/frames.traj + - nodes/mace_mpa0/40/StructureOptimization/plots.csv + params: + - mace_mpa0_40_StructureOptimization + mace_mpa0_410_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_410_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_410/node-meta.json + metrics: + - nodes/mace_mpa0/410/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/410/StructureOptimization/frames.traj + - nodes/mace_mpa0/410/StructureOptimization/plots.csv + params: + - mace_mpa0_410_StructureOptimization + mace_mpa0_411_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_411_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_412/node-meta.json + metrics: + - nodes/mace_mpa0/411/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/411/StructureOptimization/frames.traj + - nodes/mace_mpa0/411/StructureOptimization/plots.csv + params: + - mace_mpa0_411_StructureOptimization + mace_mpa0_412_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_412_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_411/node-meta.json + metrics: + - nodes/mace_mpa0/412/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/412/StructureOptimization/frames.traj + - nodes/mace_mpa0/412/StructureOptimization/plots.csv + params: + - mace_mpa0_412_StructureOptimization + mace_mpa0_413_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_413_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_413/node-meta.json + metrics: + - nodes/mace_mpa0/413/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/413/StructureOptimization/frames.traj + - nodes/mace_mpa0/413/StructureOptimization/plots.csv + params: + - mace_mpa0_413_StructureOptimization + mace_mpa0_414_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_414_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_414/node-meta.json + metrics: + - nodes/mace_mpa0/414/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/414/StructureOptimization/frames.traj + - nodes/mace_mpa0/414/StructureOptimization/plots.csv + params: + - mace_mpa0_414_StructureOptimization + mace_mpa0_415_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_415_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_415/node-meta.json + metrics: + - nodes/mace_mpa0/415/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/415/StructureOptimization/frames.traj + - nodes/mace_mpa0/415/StructureOptimization/plots.csv + params: + - mace_mpa0_415_StructureOptimization + mace_mpa0_416_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_416_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_417/node-meta.json + metrics: + - nodes/mace_mpa0/416/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/416/StructureOptimization/frames.traj + - nodes/mace_mpa0/416/StructureOptimization/plots.csv + params: + - mace_mpa0_416_StructureOptimization + mace_mpa0_417_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_417_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_416/node-meta.json + metrics: + - nodes/mace_mpa0/417/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/417/StructureOptimization/frames.traj + - nodes/mace_mpa0/417/StructureOptimization/plots.csv + params: + - mace_mpa0_417_StructureOptimization + mace_mpa0_418_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_418_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_418/node-meta.json + metrics: + - nodes/mace_mpa0/418/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/418/StructureOptimization/frames.traj + - nodes/mace_mpa0/418/StructureOptimization/plots.csv + params: + - mace_mpa0_418_StructureOptimization + mace_mpa0_419_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_419_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_420/node-meta.json + metrics: + - nodes/mace_mpa0/419/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/419/StructureOptimization/frames.traj + - nodes/mace_mpa0/419/StructureOptimization/plots.csv + params: + - mace_mpa0_419_StructureOptimization + mace_mpa0_41_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_41_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_35/node-meta.json + metrics: + - nodes/mace_mpa0/41/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/41/StructureOptimization/frames.traj + - nodes/mace_mpa0/41/StructureOptimization/plots.csv + params: + - mace_mpa0_41_StructureOptimization + mace_mpa0_420_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_420_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_419/node-meta.json + metrics: + - nodes/mace_mpa0/420/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/420/StructureOptimization/frames.traj + - nodes/mace_mpa0/420/StructureOptimization/plots.csv + params: + - mace_mpa0_420_StructureOptimization + mace_mpa0_421_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_421_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_421/node-meta.json + metrics: + - nodes/mace_mpa0/421/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/421/StructureOptimization/frames.traj + - nodes/mace_mpa0/421/StructureOptimization/plots.csv + params: + - mace_mpa0_421_StructureOptimization + mace_mpa0_422_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_422_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_422/node-meta.json + metrics: + - nodes/mace_mpa0/422/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/422/StructureOptimization/frames.traj + - nodes/mace_mpa0/422/StructureOptimization/plots.csv + params: + - mace_mpa0_422_StructureOptimization + mace_mpa0_423_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_423_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_424/node-meta.json + metrics: + - nodes/mace_mpa0/423/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/423/StructureOptimization/frames.traj + - nodes/mace_mpa0/423/StructureOptimization/plots.csv + params: + - mace_mpa0_423_StructureOptimization + mace_mpa0_424_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_424_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_423/node-meta.json + metrics: + - nodes/mace_mpa0/424/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/424/StructureOptimization/frames.traj + - nodes/mace_mpa0/424/StructureOptimization/plots.csv + params: + - mace_mpa0_424_StructureOptimization + mace_mpa0_425_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_425_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_425/node-meta.json + metrics: + - nodes/mace_mpa0/425/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/425/StructureOptimization/frames.traj + - nodes/mace_mpa0/425/StructureOptimization/plots.csv + params: + - mace_mpa0_425_StructureOptimization + mace_mpa0_426_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_426_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_426/node-meta.json + metrics: + - nodes/mace_mpa0/426/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/426/StructureOptimization/frames.traj + - nodes/mace_mpa0/426/StructureOptimization/plots.csv + params: + - mace_mpa0_426_StructureOptimization + mace_mpa0_427_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_427_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_427/node-meta.json + metrics: + - nodes/mace_mpa0/427/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/427/StructureOptimization/frames.traj + - nodes/mace_mpa0/427/StructureOptimization/plots.csv + params: + - mace_mpa0_427_StructureOptimization + mace_mpa0_428_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_428_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_429/node-meta.json + metrics: + - nodes/mace_mpa0/428/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/428/StructureOptimization/frames.traj + - nodes/mace_mpa0/428/StructureOptimization/plots.csv + params: + - mace_mpa0_428_StructureOptimization + mace_mpa0_429_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_429_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_428/node-meta.json + metrics: + - nodes/mace_mpa0/429/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/429/StructureOptimization/frames.traj + - nodes/mace_mpa0/429/StructureOptimization/plots.csv + params: + - mace_mpa0_429_StructureOptimization + mace_mpa0_42_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_42_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_49/node-meta.json + metrics: + - nodes/mace_mpa0/42/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/42/StructureOptimization/frames.traj + - nodes/mace_mpa0/42/StructureOptimization/plots.csv + params: + - mace_mpa0_42_StructureOptimization + mace_mpa0_430_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_430_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_430/node-meta.json + metrics: + - nodes/mace_mpa0/430/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/430/StructureOptimization/frames.traj + - nodes/mace_mpa0/430/StructureOptimization/plots.csv + params: + - mace_mpa0_430_StructureOptimization + mace_mpa0_431_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_431_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_431/node-meta.json + metrics: + - nodes/mace_mpa0/431/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/431/StructureOptimization/frames.traj + - nodes/mace_mpa0/431/StructureOptimization/plots.csv + params: + - mace_mpa0_431_StructureOptimization + mace_mpa0_432_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_432_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_432/node-meta.json + metrics: + - nodes/mace_mpa0/432/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/432/StructureOptimization/frames.traj + - nodes/mace_mpa0/432/StructureOptimization/plots.csv + params: + - mace_mpa0_432_StructureOptimization + mace_mpa0_433_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_433_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_434/node-meta.json + metrics: + - nodes/mace_mpa0/433/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/433/StructureOptimization/frames.traj + - nodes/mace_mpa0/433/StructureOptimization/plots.csv + params: + - mace_mpa0_433_StructureOptimization + mace_mpa0_434_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_434_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_433/node-meta.json + metrics: + - nodes/mace_mpa0/434/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/434/StructureOptimization/frames.traj + - nodes/mace_mpa0/434/StructureOptimization/plots.csv + params: + - mace_mpa0_434_StructureOptimization + mace_mpa0_435_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_435_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_435/node-meta.json + metrics: + - nodes/mace_mpa0/435/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/435/StructureOptimization/frames.traj + - nodes/mace_mpa0/435/StructureOptimization/plots.csv + params: + - mace_mpa0_435_StructureOptimization + mace_mpa0_436_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_436_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_436/node-meta.json + metrics: + - nodes/mace_mpa0/436/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/436/StructureOptimization/frames.traj + - nodes/mace_mpa0/436/StructureOptimization/plots.csv + params: + - mace_mpa0_436_StructureOptimization + mace_mpa0_437_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_437_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_437/node-meta.json + metrics: + - nodes/mace_mpa0/437/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/437/StructureOptimization/frames.traj + - nodes/mace_mpa0/437/StructureOptimization/plots.csv + params: + - mace_mpa0_437_StructureOptimization + mace_mpa0_438_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_438_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_440/node-meta.json + metrics: + - nodes/mace_mpa0/438/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/438/StructureOptimization/frames.traj + - nodes/mace_mpa0/438/StructureOptimization/plots.csv + params: + - mace_mpa0_438_StructureOptimization + mace_mpa0_439_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_439_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_438/node-meta.json + metrics: + - nodes/mace_mpa0/439/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/439/StructureOptimization/frames.traj + - nodes/mace_mpa0/439/StructureOptimization/plots.csv + params: + - mace_mpa0_439_StructureOptimization + mace_mpa0_43_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_43_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_66/node-meta.json + metrics: + - nodes/mace_mpa0/43/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/43/StructureOptimization/frames.traj + - nodes/mace_mpa0/43/StructureOptimization/plots.csv + params: + - mace_mpa0_43_StructureOptimization + mace_mpa0_440_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_440_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_439/node-meta.json + metrics: + - nodes/mace_mpa0/440/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/440/StructureOptimization/frames.traj + - nodes/mace_mpa0/440/StructureOptimization/plots.csv + params: + - mace_mpa0_440_StructureOptimization + mace_mpa0_441_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_441_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_441/node-meta.json + metrics: + - nodes/mace_mpa0/441/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/441/StructureOptimization/frames.traj + - nodes/mace_mpa0/441/StructureOptimization/plots.csv + params: + - mace_mpa0_441_StructureOptimization + mace_mpa0_442_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_442_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_442/node-meta.json + metrics: + - nodes/mace_mpa0/442/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/442/StructureOptimization/frames.traj + - nodes/mace_mpa0/442/StructureOptimization/plots.csv + params: + - mace_mpa0_442_StructureOptimization + mace_mpa0_443_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_443_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_443/node-meta.json + metrics: + - nodes/mace_mpa0/443/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/443/StructureOptimization/frames.traj + - nodes/mace_mpa0/443/StructureOptimization/plots.csv + params: + - mace_mpa0_443_StructureOptimization + mace_mpa0_444_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_444_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_444/node-meta.json + metrics: + - nodes/mace_mpa0/444/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/444/StructureOptimization/frames.traj + - nodes/mace_mpa0/444/StructureOptimization/plots.csv + params: + - mace_mpa0_444_StructureOptimization + mace_mpa0_445_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_445_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_445/node-meta.json + metrics: + - nodes/mace_mpa0/445/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/445/StructureOptimization/frames.traj + - nodes/mace_mpa0/445/StructureOptimization/plots.csv + params: + - mace_mpa0_445_StructureOptimization + mace_mpa0_446_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_446_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_446/node-meta.json + metrics: + - nodes/mace_mpa0/446/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/446/StructureOptimization/frames.traj + - nodes/mace_mpa0/446/StructureOptimization/plots.csv + params: + - mace_mpa0_446_StructureOptimization + mace_mpa0_447_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_447_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_447/node-meta.json + metrics: + - nodes/mace_mpa0/447/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/447/StructureOptimization/frames.traj + - nodes/mace_mpa0/447/StructureOptimization/plots.csv + params: + - mace_mpa0_447_StructureOptimization + mace_mpa0_448_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_448_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_448/node-meta.json + metrics: + - nodes/mace_mpa0/448/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/448/StructureOptimization/frames.traj + - nodes/mace_mpa0/448/StructureOptimization/plots.csv + params: + - mace_mpa0_448_StructureOptimization + mace_mpa0_449_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_449_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_449/node-meta.json + metrics: + - nodes/mace_mpa0/449/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/449/StructureOptimization/frames.traj + - nodes/mace_mpa0/449/StructureOptimization/plots.csv + params: + - mace_mpa0_449_StructureOptimization + mace_mpa0_44_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_44_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_40/node-meta.json + metrics: + - nodes/mace_mpa0/44/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/44/StructureOptimization/frames.traj + - nodes/mace_mpa0/44/StructureOptimization/plots.csv + params: + - mace_mpa0_44_StructureOptimization + mace_mpa0_450_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_450_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_450/node-meta.json + metrics: + - nodes/mace_mpa0/450/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/450/StructureOptimization/frames.traj + - nodes/mace_mpa0/450/StructureOptimization/plots.csv + params: + - mace_mpa0_450_StructureOptimization + mace_mpa0_451_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_451_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_451/node-meta.json + metrics: + - nodes/mace_mpa0/451/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/451/StructureOptimization/frames.traj + - nodes/mace_mpa0/451/StructureOptimization/plots.csv + params: + - mace_mpa0_451_StructureOptimization + mace_mpa0_452_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_452_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_452/node-meta.json + metrics: + - nodes/mace_mpa0/452/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/452/StructureOptimization/frames.traj + - nodes/mace_mpa0/452/StructureOptimization/plots.csv + params: + - mace_mpa0_452_StructureOptimization + mace_mpa0_453_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_453_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_453/node-meta.json + metrics: + - nodes/mace_mpa0/453/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/453/StructureOptimization/frames.traj + - nodes/mace_mpa0/453/StructureOptimization/plots.csv + params: + - mace_mpa0_453_StructureOptimization + mace_mpa0_454_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_454_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_454/node-meta.json + metrics: + - nodes/mace_mpa0/454/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/454/StructureOptimization/frames.traj + - nodes/mace_mpa0/454/StructureOptimization/plots.csv + params: + - mace_mpa0_454_StructureOptimization + mace_mpa0_455_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_455_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_455/node-meta.json + metrics: + - nodes/mace_mpa0/455/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/455/StructureOptimization/frames.traj + - nodes/mace_mpa0/455/StructureOptimization/plots.csv + params: + - mace_mpa0_455_StructureOptimization + mace_mpa0_456_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_456_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_456/node-meta.json + metrics: + - nodes/mace_mpa0/456/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/456/StructureOptimization/frames.traj + - nodes/mace_mpa0/456/StructureOptimization/plots.csv + params: + - mace_mpa0_456_StructureOptimization + mace_mpa0_457_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_457_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_457/node-meta.json + metrics: + - nodes/mace_mpa0/457/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/457/StructureOptimization/frames.traj + - nodes/mace_mpa0/457/StructureOptimization/plots.csv + params: + - mace_mpa0_457_StructureOptimization + mace_mpa0_458_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_458_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_458/node-meta.json + metrics: + - nodes/mace_mpa0/458/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/458/StructureOptimization/frames.traj + - nodes/mace_mpa0/458/StructureOptimization/plots.csv + params: + - mace_mpa0_458_StructureOptimization + mace_mpa0_459_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_459_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_459/node-meta.json + metrics: + - nodes/mace_mpa0/459/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/459/StructureOptimization/frames.traj + - nodes/mace_mpa0/459/StructureOptimization/plots.csv + params: + - mace_mpa0_459_StructureOptimization + mace_mpa0_45_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_45_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_33/node-meta.json + metrics: + - nodes/mace_mpa0/45/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/45/StructureOptimization/frames.traj + - nodes/mace_mpa0/45/StructureOptimization/plots.csv + params: + - mace_mpa0_45_StructureOptimization + mace_mpa0_460_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_460_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_460/node-meta.json + metrics: + - nodes/mace_mpa0/460/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/460/StructureOptimization/frames.traj + - nodes/mace_mpa0/460/StructureOptimization/plots.csv + params: + - mace_mpa0_460_StructureOptimization + mace_mpa0_461_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_461_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_461/node-meta.json + metrics: + - nodes/mace_mpa0/461/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/461/StructureOptimization/frames.traj + - nodes/mace_mpa0/461/StructureOptimization/plots.csv + params: + - mace_mpa0_461_StructureOptimization + mace_mpa0_462_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_462_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_462/node-meta.json + metrics: + - nodes/mace_mpa0/462/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/462/StructureOptimization/frames.traj + - nodes/mace_mpa0/462/StructureOptimization/plots.csv + params: + - mace_mpa0_462_StructureOptimization + mace_mpa0_463_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_463_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_463/node-meta.json + metrics: + - nodes/mace_mpa0/463/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/463/StructureOptimization/frames.traj + - nodes/mace_mpa0/463/StructureOptimization/plots.csv + params: + - mace_mpa0_463_StructureOptimization + mace_mpa0_464_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_464_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_464/node-meta.json + metrics: + - nodes/mace_mpa0/464/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/464/StructureOptimization/frames.traj + - nodes/mace_mpa0/464/StructureOptimization/plots.csv + params: + - mace_mpa0_464_StructureOptimization + mace_mpa0_465_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_465_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_465/node-meta.json + metrics: + - nodes/mace_mpa0/465/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/465/StructureOptimization/frames.traj + - nodes/mace_mpa0/465/StructureOptimization/plots.csv + params: + - mace_mpa0_465_StructureOptimization + mace_mpa0_466_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_466_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_466/node-meta.json + metrics: + - nodes/mace_mpa0/466/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/466/StructureOptimization/frames.traj + - nodes/mace_mpa0/466/StructureOptimization/plots.csv + params: + - mace_mpa0_466_StructureOptimization + mace_mpa0_467_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_467_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_467/node-meta.json + metrics: + - nodes/mace_mpa0/467/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/467/StructureOptimization/frames.traj + - nodes/mace_mpa0/467/StructureOptimization/plots.csv + params: + - mace_mpa0_467_StructureOptimization + mace_mpa0_468_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_468_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_468/node-meta.json + metrics: + - nodes/mace_mpa0/468/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/468/StructureOptimization/frames.traj + - nodes/mace_mpa0/468/StructureOptimization/plots.csv + params: + - mace_mpa0_468_StructureOptimization + mace_mpa0_469_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_469_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_469/node-meta.json + metrics: + - nodes/mace_mpa0/469/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/469/StructureOptimization/frames.traj + - nodes/mace_mpa0/469/StructureOptimization/plots.csv + params: + - mace_mpa0_469_StructureOptimization + mace_mpa0_46_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_46_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_60/node-meta.json + metrics: + - nodes/mace_mpa0/46/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/46/StructureOptimization/frames.traj + - nodes/mace_mpa0/46/StructureOptimization/plots.csv + params: + - mace_mpa0_46_StructureOptimization + mace_mpa0_470_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_470_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_470/node-meta.json + metrics: + - nodes/mace_mpa0/470/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/470/StructureOptimization/frames.traj + - nodes/mace_mpa0/470/StructureOptimization/plots.csv + params: + - mace_mpa0_470_StructureOptimization + mace_mpa0_471_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_471_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_472/node-meta.json + metrics: + - nodes/mace_mpa0/471/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/471/StructureOptimization/frames.traj + - nodes/mace_mpa0/471/StructureOptimization/plots.csv + params: + - mace_mpa0_471_StructureOptimization + mace_mpa0_472_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_472_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_471/node-meta.json + metrics: + - nodes/mace_mpa0/472/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/472/StructureOptimization/frames.traj + - nodes/mace_mpa0/472/StructureOptimization/plots.csv + params: + - mace_mpa0_472_StructureOptimization + mace_mpa0_473_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_473_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_474/node-meta.json + metrics: + - nodes/mace_mpa0/473/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/473/StructureOptimization/frames.traj + - nodes/mace_mpa0/473/StructureOptimization/plots.csv + params: + - mace_mpa0_473_StructureOptimization + mace_mpa0_474_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_474_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_473/node-meta.json + metrics: + - nodes/mace_mpa0/474/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/474/StructureOptimization/frames.traj + - nodes/mace_mpa0/474/StructureOptimization/plots.csv + params: + - mace_mpa0_474_StructureOptimization + mace_mpa0_475_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_475_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_475/node-meta.json + metrics: + - nodes/mace_mpa0/475/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/475/StructureOptimization/frames.traj + - nodes/mace_mpa0/475/StructureOptimization/plots.csv + params: + - mace_mpa0_475_StructureOptimization + mace_mpa0_476_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_476_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_476/node-meta.json + metrics: + - nodes/mace_mpa0/476/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/476/StructureOptimization/frames.traj + - nodes/mace_mpa0/476/StructureOptimization/plots.csv + params: + - mace_mpa0_476_StructureOptimization + mace_mpa0_477_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_477_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_477/node-meta.json + metrics: + - nodes/mace_mpa0/477/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/477/StructureOptimization/frames.traj + - nodes/mace_mpa0/477/StructureOptimization/plots.csv + params: + - mace_mpa0_477_StructureOptimization + mace_mpa0_478_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_478_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_478/node-meta.json + metrics: + - nodes/mace_mpa0/478/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/478/StructureOptimization/frames.traj + - nodes/mace_mpa0/478/StructureOptimization/plots.csv + params: + - mace_mpa0_478_StructureOptimization + mace_mpa0_479_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_479_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_479/node-meta.json + metrics: + - nodes/mace_mpa0/479/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/479/StructureOptimization/frames.traj + - nodes/mace_mpa0/479/StructureOptimization/plots.csv + params: + - mace_mpa0_479_StructureOptimization + mace_mpa0_47_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_47_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_87/node-meta.json + metrics: + - nodes/mace_mpa0/47/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/47/StructureOptimization/frames.traj + - nodes/mace_mpa0/47/StructureOptimization/plots.csv + params: + - mace_mpa0_47_StructureOptimization + mace_mpa0_480_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_480_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_480/node-meta.json + metrics: + - nodes/mace_mpa0/480/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/480/StructureOptimization/frames.traj + - nodes/mace_mpa0/480/StructureOptimization/plots.csv + params: + - mace_mpa0_480_StructureOptimization + mace_mpa0_481_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_481_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_481/node-meta.json + metrics: + - nodes/mace_mpa0/481/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/481/StructureOptimization/frames.traj + - nodes/mace_mpa0/481/StructureOptimization/plots.csv + params: + - mace_mpa0_481_StructureOptimization + mace_mpa0_482_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_482_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_482/node-meta.json + metrics: + - nodes/mace_mpa0/482/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/482/StructureOptimization/frames.traj + - nodes/mace_mpa0/482/StructureOptimization/plots.csv + params: + - mace_mpa0_482_StructureOptimization + mace_mpa0_483_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_483_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_483/node-meta.json + metrics: + - nodes/mace_mpa0/483/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/483/StructureOptimization/frames.traj + - nodes/mace_mpa0/483/StructureOptimization/plots.csv + params: + - mace_mpa0_483_StructureOptimization + mace_mpa0_484_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_484_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_484/node-meta.json + metrics: + - nodes/mace_mpa0/484/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/484/StructureOptimization/frames.traj + - nodes/mace_mpa0/484/StructureOptimization/plots.csv + params: + - mace_mpa0_484_StructureOptimization + mace_mpa0_485_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_485_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_485/node-meta.json + metrics: + - nodes/mace_mpa0/485/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/485/StructureOptimization/frames.traj + - nodes/mace_mpa0/485/StructureOptimization/plots.csv + params: + - mace_mpa0_485_StructureOptimization + mace_mpa0_486_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_486_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_486/node-meta.json + metrics: + - nodes/mace_mpa0/486/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/486/StructureOptimization/frames.traj + - nodes/mace_mpa0/486/StructureOptimization/plots.csv + params: + - mace_mpa0_486_StructureOptimization + mace_mpa0_487_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_487_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_487/node-meta.json + metrics: + - nodes/mace_mpa0/487/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/487/StructureOptimization/frames.traj + - nodes/mace_mpa0/487/StructureOptimization/plots.csv + params: + - mace_mpa0_487_StructureOptimization + mace_mpa0_488_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_488_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_488/node-meta.json + metrics: + - nodes/mace_mpa0/488/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/488/StructureOptimization/frames.traj + - nodes/mace_mpa0/488/StructureOptimization/plots.csv + params: + - mace_mpa0_488_StructureOptimization + mace_mpa0_489_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_489_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_489/node-meta.json + metrics: + - nodes/mace_mpa0/489/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/489/StructureOptimization/frames.traj + - nodes/mace_mpa0/489/StructureOptimization/plots.csv + params: + - mace_mpa0_489_StructureOptimization + mace_mpa0_48_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_48_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_41/node-meta.json + metrics: + - nodes/mace_mpa0/48/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/48/StructureOptimization/frames.traj + - nodes/mace_mpa0/48/StructureOptimization/plots.csv + params: + - mace_mpa0_48_StructureOptimization + mace_mpa0_490_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_490_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_490/node-meta.json + metrics: + - nodes/mace_mpa0/490/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/490/StructureOptimization/frames.traj + - nodes/mace_mpa0/490/StructureOptimization/plots.csv + params: + - mace_mpa0_490_StructureOptimization + mace_mpa0_491_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_491_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_491/node-meta.json + metrics: + - nodes/mace_mpa0/491/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/491/StructureOptimization/frames.traj + - nodes/mace_mpa0/491/StructureOptimization/plots.csv + params: + - mace_mpa0_491_StructureOptimization + mace_mpa0_492_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_492_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_493/node-meta.json + metrics: + - nodes/mace_mpa0/492/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/492/StructureOptimization/frames.traj + - nodes/mace_mpa0/492/StructureOptimization/plots.csv + params: + - mace_mpa0_492_StructureOptimization + mace_mpa0_493_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_493_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_492/node-meta.json + metrics: + - nodes/mace_mpa0/493/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/493/StructureOptimization/frames.traj + - nodes/mace_mpa0/493/StructureOptimization/plots.csv + params: + - mace_mpa0_493_StructureOptimization + mace_mpa0_494_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_494_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_494/node-meta.json + metrics: + - nodes/mace_mpa0/494/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/494/StructureOptimization/frames.traj + - nodes/mace_mpa0/494/StructureOptimization/plots.csv + params: + - mace_mpa0_494_StructureOptimization + mace_mpa0_495_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_495_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_495/node-meta.json + metrics: + - nodes/mace_mpa0/495/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/495/StructureOptimization/frames.traj + - nodes/mace_mpa0/495/StructureOptimization/plots.csv + params: + - mace_mpa0_495_StructureOptimization + mace_mpa0_496_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_496_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_496/node-meta.json + metrics: + - nodes/mace_mpa0/496/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/496/StructureOptimization/frames.traj + - nodes/mace_mpa0/496/StructureOptimization/plots.csv + params: + - mace_mpa0_496_StructureOptimization + mace_mpa0_497_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_497_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_497/node-meta.json + metrics: + - nodes/mace_mpa0/497/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/497/StructureOptimization/frames.traj + - nodes/mace_mpa0/497/StructureOptimization/plots.csv + params: + - mace_mpa0_497_StructureOptimization + mace_mpa0_498_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_498_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_498/node-meta.json + metrics: + - nodes/mace_mpa0/498/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/498/StructureOptimization/frames.traj + - nodes/mace_mpa0/498/StructureOptimization/plots.csv + params: + - mace_mpa0_498_StructureOptimization + mace_mpa0_49_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_49_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_39/node-meta.json + metrics: + - nodes/mace_mpa0/49/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/49/StructureOptimization/frames.traj + - nodes/mace_mpa0/49/StructureOptimization/plots.csv + params: + - mace_mpa0_49_StructureOptimization + mace_mpa0_4_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_4_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_3/node-meta.json + metrics: + - nodes/mace_mpa0/4/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/4/StructureOptimization/frames.traj + - nodes/mace_mpa0/4/StructureOptimization/plots.csv + params: + - mace_mpa0_4_StructureOptimization + mace_mpa0_50_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_50_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_48/node-meta.json + metrics: + - nodes/mace_mpa0/50/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/50/StructureOptimization/frames.traj + - nodes/mace_mpa0/50/StructureOptimization/plots.csv + params: + - mace_mpa0_50_StructureOptimization + mace_mpa0_51_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_51_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_44/node-meta.json + metrics: + - nodes/mace_mpa0/51/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/51/StructureOptimization/frames.traj + - nodes/mace_mpa0/51/StructureOptimization/plots.csv + params: + - mace_mpa0_51_StructureOptimization + mace_mpa0_52_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_52_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_73/node-meta.json + metrics: + - nodes/mace_mpa0/52/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/52/StructureOptimization/frames.traj + - nodes/mace_mpa0/52/StructureOptimization/plots.csv + params: + - mace_mpa0_52_StructureOptimization + mace_mpa0_53_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_53_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_53/node-meta.json + metrics: + - nodes/mace_mpa0/53/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/53/StructureOptimization/frames.traj + - nodes/mace_mpa0/53/StructureOptimization/plots.csv + params: + - mace_mpa0_53_StructureOptimization + mace_mpa0_54_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_54_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_42/node-meta.json + metrics: + - nodes/mace_mpa0/54/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/54/StructureOptimization/frames.traj + - nodes/mace_mpa0/54/StructureOptimization/plots.csv + params: + - mace_mpa0_54_StructureOptimization + mace_mpa0_55_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_55_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_37/node-meta.json + metrics: + - nodes/mace_mpa0/55/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/55/StructureOptimization/frames.traj + - nodes/mace_mpa0/55/StructureOptimization/plots.csv + params: + - mace_mpa0_55_StructureOptimization + mace_mpa0_56_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_56_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_72/node-meta.json + metrics: + - nodes/mace_mpa0/56/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/56/StructureOptimization/frames.traj + - nodes/mace_mpa0/56/StructureOptimization/plots.csv + params: + - mace_mpa0_56_StructureOptimization + mace_mpa0_57_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_57_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_38/node-meta.json + metrics: + - nodes/mace_mpa0/57/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/57/StructureOptimization/frames.traj + - nodes/mace_mpa0/57/StructureOptimization/plots.csv + params: + - mace_mpa0_57_StructureOptimization + mace_mpa0_58_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_58_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_163/node-meta.json + metrics: + - nodes/mace_mpa0/58/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/58/StructureOptimization/frames.traj + - nodes/mace_mpa0/58/StructureOptimization/plots.csv + params: + - mace_mpa0_58_StructureOptimization + mace_mpa0_59_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_59_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_54/node-meta.json + metrics: + - nodes/mace_mpa0/59/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/59/StructureOptimization/frames.traj + - nodes/mace_mpa0/59/StructureOptimization/plots.csv + params: + - mace_mpa0_59_StructureOptimization + mace_mpa0_5_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_5_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_4/node-meta.json + metrics: + - nodes/mace_mpa0/5/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/5/StructureOptimization/frames.traj + - nodes/mace_mpa0/5/StructureOptimization/plots.csv + params: + - mace_mpa0_5_StructureOptimization + mace_mpa0_60_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_60_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_43/node-meta.json + metrics: + - nodes/mace_mpa0/60/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/60/StructureOptimization/frames.traj + - nodes/mace_mpa0/60/StructureOptimization/plots.csv + params: + - mace_mpa0_60_StructureOptimization + mace_mpa0_61_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_61_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_178/node-meta.json + metrics: + - nodes/mace_mpa0/61/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/61/StructureOptimization/frames.traj + - nodes/mace_mpa0/61/StructureOptimization/plots.csv + params: + - mace_mpa0_61_StructureOptimization + mace_mpa0_62_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_62_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_65/node-meta.json + metrics: + - nodes/mace_mpa0/62/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/62/StructureOptimization/frames.traj + - nodes/mace_mpa0/62/StructureOptimization/plots.csv + params: + - mace_mpa0_62_StructureOptimization + mace_mpa0_63_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_63_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_46/node-meta.json + metrics: + - nodes/mace_mpa0/63/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/63/StructureOptimization/frames.traj + - nodes/mace_mpa0/63/StructureOptimization/plots.csv + params: + - mace_mpa0_63_StructureOptimization + mace_mpa0_64_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_64_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_45/node-meta.json + metrics: + - nodes/mace_mpa0/64/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/64/StructureOptimization/frames.traj + - nodes/mace_mpa0/64/StructureOptimization/plots.csv + params: + - mace_mpa0_64_StructureOptimization + mace_mpa0_65_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_65_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_93/node-meta.json + metrics: + - nodes/mace_mpa0/65/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/65/StructureOptimization/frames.traj + - nodes/mace_mpa0/65/StructureOptimization/plots.csv + params: + - mace_mpa0_65_StructureOptimization + mace_mpa0_66_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_66_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_88/node-meta.json + metrics: + - nodes/mace_mpa0/66/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/66/StructureOptimization/frames.traj + - nodes/mace_mpa0/66/StructureOptimization/plots.csv + params: + - mace_mpa0_66_StructureOptimization + mace_mpa0_67_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_67_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_83/node-meta.json + metrics: + - nodes/mace_mpa0/67/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/67/StructureOptimization/frames.traj + - nodes/mace_mpa0/67/StructureOptimization/plots.csv + params: + - mace_mpa0_67_StructureOptimization + mace_mpa0_68_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_68_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_52/node-meta.json + metrics: + - nodes/mace_mpa0/68/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/68/StructureOptimization/frames.traj + - nodes/mace_mpa0/68/StructureOptimization/plots.csv + params: + - mace_mpa0_68_StructureOptimization + mace_mpa0_69_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_69_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_63/node-meta.json + metrics: + - nodes/mace_mpa0/69/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/69/StructureOptimization/frames.traj + - nodes/mace_mpa0/69/StructureOptimization/plots.csv + params: + - mace_mpa0_69_StructureOptimization + mace_mpa0_6_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_6_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_5/node-meta.json + metrics: + - nodes/mace_mpa0/6/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/6/StructureOptimization/frames.traj + - nodes/mace_mpa0/6/StructureOptimization/plots.csv + params: + - mace_mpa0_6_StructureOptimization + mace_mpa0_70_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_70_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_47/node-meta.json + metrics: + - nodes/mace_mpa0/70/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/70/StructureOptimization/frames.traj + - nodes/mace_mpa0/70/StructureOptimization/plots.csv + params: + - mace_mpa0_70_StructureOptimization + mace_mpa0_71_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_71_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_130/node-meta.json + metrics: + - nodes/mace_mpa0/71/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/71/StructureOptimization/frames.traj + - nodes/mace_mpa0/71/StructureOptimization/plots.csv + params: + - mace_mpa0_71_StructureOptimization + mace_mpa0_72_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_72_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_70/node-meta.json + metrics: + - nodes/mace_mpa0/72/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/72/StructureOptimization/frames.traj + - nodes/mace_mpa0/72/StructureOptimization/plots.csv + params: + - mace_mpa0_72_StructureOptimization + mace_mpa0_73_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_73_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_99/node-meta.json + metrics: + - nodes/mace_mpa0/73/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/73/StructureOptimization/frames.traj + - nodes/mace_mpa0/73/StructureOptimization/plots.csv + params: + - mace_mpa0_73_StructureOptimization + mace_mpa0_74_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_74_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_94/node-meta.json + metrics: + - nodes/mace_mpa0/74/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/74/StructureOptimization/frames.traj + - nodes/mace_mpa0/74/StructureOptimization/plots.csv + params: + - mace_mpa0_74_StructureOptimization + mace_mpa0_75_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_75_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_64/node-meta.json + metrics: + - nodes/mace_mpa0/75/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/75/StructureOptimization/frames.traj + - nodes/mace_mpa0/75/StructureOptimization/plots.csv + params: + - mace_mpa0_75_StructureOptimization + mace_mpa0_76_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_76_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_56/node-meta.json + metrics: + - nodes/mace_mpa0/76/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/76/StructureOptimization/frames.traj + - nodes/mace_mpa0/76/StructureOptimization/plots.csv + params: + - mace_mpa0_76_StructureOptimization + mace_mpa0_77_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_77_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_154/node-meta.json + metrics: + - nodes/mace_mpa0/77/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/77/StructureOptimization/frames.traj + - nodes/mace_mpa0/77/StructureOptimization/plots.csv + params: + - mace_mpa0_77_StructureOptimization + mace_mpa0_78_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_78_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_85/node-meta.json + metrics: + - nodes/mace_mpa0/78/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/78/StructureOptimization/frames.traj + - nodes/mace_mpa0/78/StructureOptimization/plots.csv + params: + - mace_mpa0_78_StructureOptimization + mace_mpa0_79_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_79_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_50/node-meta.json + metrics: + - nodes/mace_mpa0/79/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/79/StructureOptimization/frames.traj + - nodes/mace_mpa0/79/StructureOptimization/plots.csv + params: + - mace_mpa0_79_StructureOptimization + mace_mpa0_7_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_7_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_6/node-meta.json + metrics: + - nodes/mace_mpa0/7/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/7/StructureOptimization/frames.traj + - nodes/mace_mpa0/7/StructureOptimization/plots.csv + params: + - mace_mpa0_7_StructureOptimization + mace_mpa0_80_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_80_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_71/node-meta.json + metrics: + - nodes/mace_mpa0/80/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/80/StructureOptimization/frames.traj + - nodes/mace_mpa0/80/StructureOptimization/plots.csv + params: + - mace_mpa0_80_StructureOptimization + mace_mpa0_81_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_81_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_59/node-meta.json + metrics: + - nodes/mace_mpa0/81/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/81/StructureOptimization/frames.traj + - nodes/mace_mpa0/81/StructureOptimization/plots.csv + params: + - mace_mpa0_81_StructureOptimization + mace_mpa0_82_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_82_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_58/node-meta.json + metrics: + - nodes/mace_mpa0/82/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/82/StructureOptimization/frames.traj + - nodes/mace_mpa0/82/StructureOptimization/plots.csv + params: + - mace_mpa0_82_StructureOptimization + mace_mpa0_83_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_83_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_77/node-meta.json + metrics: + - nodes/mace_mpa0/83/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/83/StructureOptimization/frames.traj + - nodes/mace_mpa0/83/StructureOptimization/plots.csv + params: + - mace_mpa0_83_StructureOptimization + mace_mpa0_84_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_84_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_86/node-meta.json + metrics: + - nodes/mace_mpa0/84/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/84/StructureOptimization/frames.traj + - nodes/mace_mpa0/84/StructureOptimization/plots.csv + params: + - mace_mpa0_84_StructureOptimization + mace_mpa0_85_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_85_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_100/node-meta.json + metrics: + - nodes/mace_mpa0/85/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/85/StructureOptimization/frames.traj + - nodes/mace_mpa0/85/StructureOptimization/plots.csv + params: + - mace_mpa0_85_StructureOptimization + mace_mpa0_86_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_86_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_101/node-meta.json + metrics: + - nodes/mace_mpa0/86/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/86/StructureOptimization/frames.traj + - nodes/mace_mpa0/86/StructureOptimization/plots.csv + params: + - mace_mpa0_86_StructureOptimization + mace_mpa0_87_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_87_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_75/node-meta.json + metrics: + - nodes/mace_mpa0/87/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/87/StructureOptimization/frames.traj + - nodes/mace_mpa0/87/StructureOptimization/plots.csv + params: + - mace_mpa0_87_StructureOptimization + mace_mpa0_88_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_88_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_74/node-meta.json + metrics: + - nodes/mace_mpa0/88/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/88/StructureOptimization/frames.traj + - nodes/mace_mpa0/88/StructureOptimization/plots.csv + params: + - mace_mpa0_88_StructureOptimization + mace_mpa0_89_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_89_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_57/node-meta.json + metrics: + - nodes/mace_mpa0/89/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/89/StructureOptimization/frames.traj + - nodes/mace_mpa0/89/StructureOptimization/plots.csv + params: + - mace_mpa0_89_StructureOptimization + mace_mpa0_8_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_8_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_7/node-meta.json + metrics: + - nodes/mace_mpa0/8/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/8/StructureOptimization/frames.traj + - nodes/mace_mpa0/8/StructureOptimization/plots.csv + params: + - mace_mpa0_8_StructureOptimization + mace_mpa0_90_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_90_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_117/node-meta.json + metrics: + - nodes/mace_mpa0/90/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/90/StructureOptimization/frames.traj + - nodes/mace_mpa0/90/StructureOptimization/plots.csv + params: + - mace_mpa0_90_StructureOptimization + mace_mpa0_91_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_91_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_79/node-meta.json + metrics: + - nodes/mace_mpa0/91/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/91/StructureOptimization/frames.traj + - nodes/mace_mpa0/91/StructureOptimization/plots.csv + params: + - mace_mpa0_91_StructureOptimization + mace_mpa0_92_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_92_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_78/node-meta.json + metrics: + - nodes/mace_mpa0/92/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/92/StructureOptimization/frames.traj + - nodes/mace_mpa0/92/StructureOptimization/plots.csv + params: + - mace_mpa0_92_StructureOptimization + mace_mpa0_93_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_93_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_69/node-meta.json + metrics: + - nodes/mace_mpa0/93/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/93/StructureOptimization/frames.traj + - nodes/mace_mpa0/93/StructureOptimization/plots.csv + params: + - mace_mpa0_93_StructureOptimization + mace_mpa0_94_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_94_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_107/node-meta.json + metrics: + - nodes/mace_mpa0/94/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/94/StructureOptimization/frames.traj + - nodes/mace_mpa0/94/StructureOptimization/plots.csv + params: + - mace_mpa0_94_StructureOptimization + mace_mpa0_95_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_95_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_102/node-meta.json + metrics: + - nodes/mace_mpa0/95/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/95/StructureOptimization/frames.traj + - nodes/mace_mpa0/95/StructureOptimization/plots.csv + params: + - mace_mpa0_95_StructureOptimization + mace_mpa0_96_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_96_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_119/node-meta.json + metrics: + - nodes/mace_mpa0/96/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/96/StructureOptimization/frames.traj + - nodes/mace_mpa0/96/StructureOptimization/plots.csv + params: + - mace_mpa0_96_StructureOptimization + mace_mpa0_97_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_97_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_81/node-meta.json + metrics: + - nodes/mace_mpa0/97/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/97/StructureOptimization/frames.traj + - nodes/mace_mpa0/97/StructureOptimization/plots.csv + params: + - mace_mpa0_97_StructureOptimization + mace_mpa0_98_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_98_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_193/node-meta.json + metrics: + - nodes/mace_mpa0/98/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/98/StructureOptimization/frames.traj + - nodes/mace_mpa0/98/StructureOptimization/plots.csv + params: + - mace_mpa0_98_StructureOptimization + mace_mpa0_99_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_99_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_112/node-meta.json + metrics: + - nodes/mace_mpa0/99/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/99/StructureOptimization/frames.traj + - nodes/mace_mpa0/99/StructureOptimization/plots.csv + params: + - mace_mpa0_99_StructureOptimization + mace_mpa0_9_StructureOptimization: + cmd: zntrack run mlipx.nodes.structure_optimization.StructureOptimization --name + mace_mpa0_9_StructureOptimization + deps: + - nodes/initialize/LoadDataFile_8/node-meta.json + metrics: + - nodes/mace_mpa0/9/StructureOptimization/node-meta.json: + cache: false + outs: + - nodes/mace_mpa0/9/StructureOptimization/frames.traj + - nodes/mace_mpa0/9/StructureOptimization/plots.csv + params: + - mace_mpa0_9_StructureOptimization diff --git a/relax/ammonia/main.py b/relax/ammonia/main.py new file mode 100644 index 0000000..e553169 --- /dev/null +++ b/relax/ammonia/main.py @@ -0,0 +1,32 @@ +import mlipx +import zntrack + +from models import MODELS +from glob import glob + +range_min = 0 +range_max = 499 + +project = zntrack.Project() + +fname = glob("./dataset/*.xyz") + +frames = [] +with project.group("initialize"): + for path in fname: + frames.append(mlipx.LoadDataFile(path=path)) + +#data = mlipx.LoadDataFile(path='./dataset/Ru_Ni_dft.xyz') +for model_name, model in MODELS.items(): + for data in frames: + idx = data.path.split(".")[-2].split("/")[-1].split("_")[-1] + with project.group(model_name, str(idx)): + geom_opt = mlipx.StructureOptimization( + data=data.frames, + model=model, + fmax=0.01, + steps=200, + optimizer="FIRE" + ) + +project.build() diff --git a/relax/ammonia/models.py b/relax/ammonia/models.py new file mode 100644 index 0000000..a0f1734 --- /dev/null +++ b/relax/ammonia/models.py @@ -0,0 +1,96 @@ +import mlipx +import dataclasses +from ase.calculators.calculator import Calculator +import sys + +MODELS = {} + +# Example MLIP +#MODELS["mace_medium"] = mlipx.GenericASECalculator( +# module="mace.calculators", +# class_name="MACECalculator", +# device="auto", +# kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/y7uhwpje-medium.model", "dtype": "float64"}, +#) +#MODELS["mace_large"] = mlipx.GenericASECalculator( +# module="mace.calculators", +# class_name="MACECalculator", +# device="auto", +# kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/43117273-large.model", "dtype": "float64"}, +#) +#MODELS["mace_agnesi"] = mlipx.GenericASECalculator( +# module="mace.calculators", +# class_name="MACECalculator", +# device="auto", +# kwargs={"model_paths": "/mnt/nfs/ml_training/pretrained_mace_models/mace_agnesi_medium.model", "dtype": "float64"}, +#) + +MODELS["grace"] = mlipx.GenericASECalculator( + module="tensorpotential.calculator", + class_name="grace_fm", + kwargs={ + "model":"GRACE-2L-OAM", + } +) + +MODELS["mace_mpa0"] = mlipx.GenericASECalculator( + module="mace.calculators", + class_name="mace_mp", + device="auto", + kwargs={"model": "/mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model", "dtype": "float64"}, +) + +#MODELS["sevennet"] = mlipx.GenericASECalculator( +# module="sevenn.sevennet_calculator", +# class_name="SevenNetCalculator", +# device="auto", +# kwargs={"model": "7net-mf-ompa", "modal": 'mpa'}, +#) +# +#MODELS["mattersim"] = mlipx.GenericASECalculator( +# module="mattersim.forcefield", +# class_name="MatterSimCalculator", +# device="auto", +#) +# +#MODELS["ocp"] = mlipx.GenericASECalculator( +# module="fairchem.core", +# class_name="OCPCalculator", +# kwargs={ +# "checkpoint_path": "/mnt/nfs/ml_training/pretrained_ocp_models/eqV2_31M_omat_mp_salex.pt", +# "seed" : 0 +# }, +#) + +@dataclasses.dataclass +class OrbCalc: + name: str + device: str | None = None + + def get_calculator(self, **kwargs): + from orb_models.forcefield import pretrained + from orb_models.forcefield.calculator import ORBCalculator + + method = getattr(pretrained, self.name) + if self.device is None: + orbff = method(**kwargs) + calc = ORBCalculator(orbff, **kwargs) + elif self.device == "auto": + orbff = method(device="auto", **kwargs) + calc = ORBCalculator(orbff, device="auto", **kwargs) + else: + orbff = method(device=self.device, **kwargs) + calc = ORBCalculator(orbff, device=self.device, **kwargs) + return calc + +#MODELS["orb_v2"] = OrbCalc(name="orb_v2", device="cpu") + + +# OPTIONAL +# ======== +# If you have custom property names you can use the UpdatedFramesCalc +# to set the energy, force and isolated_energies keys mlipx expects. +REFERENCE = mlipx.UpdateFramesCalc( + results_mapping={"energy": "DFT_energy", "forces": "DFT_forces"}, +# info_mapping={mlipx.abc.ASEKeys.isolated_energies.value: "isolated_free_energies"}, +) diff --git a/relax/ammonia/params.yaml b/relax/ammonia/params.yaml new file mode 100644 index 0000000..8529c69 --- /dev/null +++ b/relax/ammonia/params.yaml @@ -0,0 +1,14471 @@ +grace_0_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_100_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_101_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_102_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_103_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_104_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_105_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_106_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_107_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_108_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_109_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_10_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_110_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_111_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_112_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_113_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_114_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_115_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_116_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_117_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_118_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_119_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_11_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_120_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_121_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_122_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_123_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_124_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_125_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_126_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_127_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_128_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_129_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_12_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_130_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_131_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_132_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_133_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_134_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_135_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_136_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_137_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_138_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_139_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_13_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_140_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_141_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_142_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_143_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_144_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_145_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_146_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_147_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_148_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_149_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_14_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_150_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_151_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_152_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_153_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_154_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_155_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_156_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_157_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_158_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_159_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_15_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_160_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_161_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_162_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_163_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_164_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_165_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_166_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_167_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_168_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_169_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_16_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_170_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_171_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_172_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_173_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_174_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_175_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_176_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_177_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_178_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_179_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_17_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_180_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_181_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_182_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_183_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_184_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_185_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_186_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_187_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_188_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_189_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_18_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_190_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_191_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_192_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_193_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_194_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_195_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_196_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_197_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_198_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_199_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_19_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_1_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_200_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_201_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_202_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_203_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_204_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_205_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_206_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_207_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_208_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_209_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_20_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_210_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_211_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_212_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_213_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_214_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_215_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_216_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_217_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_218_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_219_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_21_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_220_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_221_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_222_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_223_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_224_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_225_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_226_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_227_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_228_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_229_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_22_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_230_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_231_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_232_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_233_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_234_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_235_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_236_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_237_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_238_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_239_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_23_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_240_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_241_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_242_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_243_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_244_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_245_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_246_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_247_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_248_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_249_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_24_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_250_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_251_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_252_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_253_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_254_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_255_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_256_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_257_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_258_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_259_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_25_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_260_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_261_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_262_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_263_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_264_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_265_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_266_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_267_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_268_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_269_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_26_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_270_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_271_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_272_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_273_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_274_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_275_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_276_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_277_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_278_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_279_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_27_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_280_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_281_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_282_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_283_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_284_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_285_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_286_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_287_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_288_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_289_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_28_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_290_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_291_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_292_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_293_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_294_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_295_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_296_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_297_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_298_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_299_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_29_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_2_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_300_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_301_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_302_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_303_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_304_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_305_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_306_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_307_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_308_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_309_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_30_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_310_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_311_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_312_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_313_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_314_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_315_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_316_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_317_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_318_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_319_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_31_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_320_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_321_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_322_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_323_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_324_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_325_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_326_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_327_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_328_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_329_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_32_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_330_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_331_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_332_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_333_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_334_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_335_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_336_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_337_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_338_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_339_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_33_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_340_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_341_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_342_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_343_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_344_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_345_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_346_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_347_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_348_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_349_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_34_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_350_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_351_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_352_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_353_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_354_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_355_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_356_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_357_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_358_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_359_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_35_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_360_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_361_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_362_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_363_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_364_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_365_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_366_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_367_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_368_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_369_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_36_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_370_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_371_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_372_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_373_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_374_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_375_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_376_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_377_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_378_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_379_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_37_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_380_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_381_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_382_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_383_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_384_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_385_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_386_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_387_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_388_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_389_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_38_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_390_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_391_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_392_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_393_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_394_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_395_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_396_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_397_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_398_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_399_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_39_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_3_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_400_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_401_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_402_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_403_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_404_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_405_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_406_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_407_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_408_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_409_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_40_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_410_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_411_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_412_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_413_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_414_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_415_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_416_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_417_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_418_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_419_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_41_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_420_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_421_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_422_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_423_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_424_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_425_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_426_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_427_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_428_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_429_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_42_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_430_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_431_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_432_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_433_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_434_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_435_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_436_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_437_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_438_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_439_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_43_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_440_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_441_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_442_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_443_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_444_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_445_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_446_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_447_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_448_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_449_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_44_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_450_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_451_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_452_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_453_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_454_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_455_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_456_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_457_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_458_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_459_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_45_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_460_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_461_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_462_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_463_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_464_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_465_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_466_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_467_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_468_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_469_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_46_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_470_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_471_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_472_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_473_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_474_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_475_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_476_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_477_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_478_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_479_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_47_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_480_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_481_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_482_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_483_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_484_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_485_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_486_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_487_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_488_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_489_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_48_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_490_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_491_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_492_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_493_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_494_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_495_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_496_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_497_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_498_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_49_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_4_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_50_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_51_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_52_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_53_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_54_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 200 +grace_55_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: grace_fm + device: null + kwargs: + model: GRACE-2L-OAM + module: tensorpotential.calculator + optimizer: FIRE + steps: 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mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_147_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_148_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_149_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: 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mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_152_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_153_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_154_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_155_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_156_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_157_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_158_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_159_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_15_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_160_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_161_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_162_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_163_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_164_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_165_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_166_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_167_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_168_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_169_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_16_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_170_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_171_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_172_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_173_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_174_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_175_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_176_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_177_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_178_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_179_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_17_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_180_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_181_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_182_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_183_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_184_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_185_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_186_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_187_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_188_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_189_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_18_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_190_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_191_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_192_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_193_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_194_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_195_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_196_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_197_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_198_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_199_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_19_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_1_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_200_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_201_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_202_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_203_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_204_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_205_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_206_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_207_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_208_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_209_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_20_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_210_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_211_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_212_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_213_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_214_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_215_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_216_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_217_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_218_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_219_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_21_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_220_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_221_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_222_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_223_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_224_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_225_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_226_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_227_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_228_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_229_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_22_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_230_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_231_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_232_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_233_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_234_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_235_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_236_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_237_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_238_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_239_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_23_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_240_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_241_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_242_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_243_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_244_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_245_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_246_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_247_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_248_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_249_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_24_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_250_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_251_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_252_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_253_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_254_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_255_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_256_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_257_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_258_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_259_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_25_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_260_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_261_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_262_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_263_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_264_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_265_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_266_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_267_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_268_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_269_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_26_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_270_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_271_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_272_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_273_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_274_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_275_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_276_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_277_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_278_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_279_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_27_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_280_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_281_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_282_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_283_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_284_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_285_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_286_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_287_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_288_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_289_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_28_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_290_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_291_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_292_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_293_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_294_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_295_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_296_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_297_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_298_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_299_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_29_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_2_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_300_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_301_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_302_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_303_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_304_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_305_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_306_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_307_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_308_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_309_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_30_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_310_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_311_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_312_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_313_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_314_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_315_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_316_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_317_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_318_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_319_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_31_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_320_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_321_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_322_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_323_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_324_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_325_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_326_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_327_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_328_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_329_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_32_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_330_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_331_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_332_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_333_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_334_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_335_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_336_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_337_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_338_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_339_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_33_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_340_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_341_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_342_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_343_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_344_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_345_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_346_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_347_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_348_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_349_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_34_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_350_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_351_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_352_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_353_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_354_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_355_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_356_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_357_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_358_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_359_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_35_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_360_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_361_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_362_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_363_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_364_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_365_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_366_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_367_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_368_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_369_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_36_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_370_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_371_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_372_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_373_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_374_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_375_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_376_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_377_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_378_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_379_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_37_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_380_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_381_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_382_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_383_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_384_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_385_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_386_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_387_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_388_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_389_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_38_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_390_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_391_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_392_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_393_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_394_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_395_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_396_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_397_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_398_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_399_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_39_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_3_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_400_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_401_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_402_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_403_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_404_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_405_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_406_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_407_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_408_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_409_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_40_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_410_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_411_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_412_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_413_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_414_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_415_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_416_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_417_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_418_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_419_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_41_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_420_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_421_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_422_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_423_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_424_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_425_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_426_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_427_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_428_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_429_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_42_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_430_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_431_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_432_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_433_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_434_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_435_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_436_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_437_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_438_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_439_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_43_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_440_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_441_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_442_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_443_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_444_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_445_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_446_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_447_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_448_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_449_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_44_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_450_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_451_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_452_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_453_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_454_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_455_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_456_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_457_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_458_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_459_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_45_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_460_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_461_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_462_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_463_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_464_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_465_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_466_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_467_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_468_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_469_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_46_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_470_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_471_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_472_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_473_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_474_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_475_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_476_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_477_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_478_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_479_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_47_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_480_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_481_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_482_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_483_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_484_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_485_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_486_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_487_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_488_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_489_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_48_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_490_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_491_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_492_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_493_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_494_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_495_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_496_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_497_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_498_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_49_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_4_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_50_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_51_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_52_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_53_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_54_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_55_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_56_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_57_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_58_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_59_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_5_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_60_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_61_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_62_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_63_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_64_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_65_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_66_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_67_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_68_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_69_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_6_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_70_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_71_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_72_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_73_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_74_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: mace_mp + device: auto + kwargs: + dtype: float64 + model: /mnt/nfs/ml_training/pretrained_mace_models/mace-mpa-0-medium.model + module: mace.calculators + optimizer: FIRE + steps: 200 +mace_mpa0_75_StructureOptimization: + data_id: -1 + fmax: 0.01 + model: + _cls: 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