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pre-commit-ci[bot] committed May 9, 2024
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22 changes: 11 additions & 11 deletions doc/model/train-energy-spin.md
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Expand Up @@ -135,13 +135,13 @@ where $\bm{R}_{i^p}$, $\bm{R}_i$, and $\bm{S}_i$ denote the virtual atomic coord

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

| ID | Property | Raw file | Unit | Shape | Description |
| --------- | --------------------------------------------------- | ---------- | ---- | ------------------------ | ----------------------------------------- |
| 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. |
| 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. |
| box | Boxes | box.raw | Å | Nframes \* 3 \* 3 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ` |
| energy | Frame energies | energy.raw | eV | Nframes |
| 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. |
| ID | Property | Raw file | Unit | Shape | Description |
| ------ | -------------------------- | ---------- | ---- | --------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------- |
| 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. |
| 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. |
| box | Boxes | box.raw | Å | Nframes \* 3 \* 3 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ` |
| energy | Frame energies | energy.raw | eV | Nframes |
| 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. |

### Spin data format in PyTorch/DP

Expand All @@ -159,7 +159,7 @@ set.*/force_mag.npy

This system contains `Nframes` frames with the same atom number `Natoms`, the total number of element contained in all frames is `Ntypes`. Most files are the same as those in [standard formats](../data/system.md), here we only list the distinct ones:

| ID | Property | Raw file | Unit | Shape | Description |
| --------- | --------------------------------------------------- | ---------- | ---- | ------------------------ | ----------------------------------------- |
| spin | Magnetic moments | spin.raw | $\mu_B$ | Nframes \* Natoms \* 3 | Spin for magnetic atoms and zero for non-magnetic atoms. |
| magnetic force | Magnetic forces | force_mag.raw | eV/Å | Nframes \* Natoms \* 3 | Magnetic forces for magnetic atoms and zero for non-magnetic atoms. |
| ID | Property | Raw file | Unit | Shape | Description |
| -------------- | ---------------- | ------------- | ------- | ---------------------- | ------------------------------------------------------------------- |
| spin | Magnetic moments | spin.raw | $\mu_B$ | Nframes \* Natoms \* 3 | Spin for magnetic atoms and zero for non-magnetic atoms. |
| magnetic force | Magnetic forces | force_mag.raw | eV/Å | Nframes \* Natoms \* 3 | Magnetic forces for magnetic atoms and zero for non-magnetic atoms. |

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