Laboratory for Materials Simulations (PSI)
- 6 followers
- Switzerland
- https://www.psi.ch/en/lms
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tool-layer-raman-ir
tool-layer-raman-ir PublicA tool to compute and visualize Raman-active and Infrared-active modes in layered materials
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tool-ml-layer-finder
tool-ml-layer-finder PublicTool to find layers (and low-dimensional structures) within a bulk 3D structure, combined with machine learning to predict if the layer has a low binding energy
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aiida-hydrogen-restorer
aiida-hydrogen-restorer PublicWorkflows to detect missing hydrogens in crystal structures from external databases and use DFT simulations to restore them in the correct positions
Python
Repositories
- tool-ml-layer-finder Public
Tool to find layers (and low-dimensional structures) within a bulk 3D structure, combined with machine learning to predict if the layer has a low binding energy
psi-lms/tool-ml-layer-finder’s past year of commit activity - lowdimfinder Public
psi-lms/lowdimfinder’s past year of commit activity - aiida-hydrogen-restorer Public
Workflows to detect missing hydrogens in crystal structures from external databases and use DFT simulations to restore them in the correct positions
psi-lms/aiida-hydrogen-restorer’s past year of commit activity - tool-layer-raman-ir Public
A tool to compute and visualize Raman-active and Infrared-active modes in layered materials
psi-lms/tool-layer-raman-ir’s past year of commit activity
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