Skip to content

Commit 14ea810

Browse files
[pre-commit.ci] auto fixes from pre-commit.com hooks
for more information, see https://pre-commit.ci
1 parent 3217022 commit 14ea810

File tree

1 file changed

+8
-8
lines changed

1 file changed

+8
-8
lines changed

doc/model/train-energy-spin.md

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -145,14 +145,14 @@ where $\bm{R}_{i^p}$, $\bm{R}_i$, and $\bm{S}_i$ denote the virtual atomic coord
145145

146146
We list the details about spin system data format in TensorFlow backend:
147147

148-
| ID | Property | Raw file | Unit | Shape | Description |
149-
| ------ | -------------------------- | ---------- | ---- | --------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------- |
150-
| type | Atom type indexes | type.raw | \ | Natoms + Nspins | Integers that start with 0. The first `Natoms` entries represent real atom types, followed by `Nspins` entries representing virtual atom types. |
151-
| coord | Coordinates | coord.raw | Å | Nframes \* (Natoms + Nspins) \* 3 | The first `3 \* Natoms` columns represent the coordinates of real atoms, followed by `3 \* Nspins` columns representing the coordinates of virtual atoms. |
152-
| box | Boxes | box.raw | Å | Nframes \* 3 \* 3 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ` |
153-
| energy | Frame energies | energy.raw | eV | Nframes |
154-
| force | Atomic and magnetic forces | force.raw | eV/Å | Nframes \* (Natoms + Nspins) \* 3 | The first `3 \* Natoms` columns represent atomic forces, followed by `3 \* Nspins` columns representing magnetic forces. |
155-
| virial | Frame virial | virial.raw | eV | Nframes \* 9 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ` |
148+
| ID | Property | Raw file | Unit | Shape | Description |
149+
| ------ | -------------------------- | ---------- | ---- | ------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------- |
150+
| type | Atom type indexes | type.raw | \\ | Natoms + Nspins | Integers that start with 0. The first `Natoms` entries represent real atom types, followed by `Nspins` entries representing virtual atom types. |
151+
| coord | Coordinates | coord.raw | Å | Nframes * (Natoms + Nspins) * 3 | The first `3 \* Natoms` columns represent the coordinates of real atoms, followed by `3 \* Nspins` columns representing the coordinates of virtual atoms. |
152+
| box | Boxes | box.raw | Å | Nframes * 3 * 3 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ` |
153+
| energy | Frame energies | energy.raw | eV | Nframes | |
154+
| force | Atomic and magnetic forces | force.raw | eV/Å | Nframes * (Natoms + Nspins) * 3 | The first `3 \* Natoms` columns represent atomic forces, followed by `3 \* Nspins` columns representing magnetic forces. |
155+
| virial | Frame virial | virial.raw | eV | Nframes * 9 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ` |
156156

157157
### Spin data format in PyTorch/DP
158158

0 commit comments

Comments
 (0)