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remove out-of-date
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Signed-off-by: Jinzhe Zeng <[email protected]>
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njzjz authored May 28, 2024
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2 changes: 1 addition & 1 deletion doc/data/system.md
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Expand Up @@ -77,7 +77,7 @@ This system contains `Nframes` frames with the same atom number `Natoms`, the to
| type_map | Atom type names | type_map.raw | Required | Ntypes | Atom names that map to atom type contained in all the frames, which is unnecessart to be contained in the periodic table |
| type | Atom type indexes of each frame | real_atom_types.npy | Required | Nframes \* Natoms | Integers that describe atom types in each frame, corresponding to indexes in type_map. `-1` means virtual atoms. |

With these edited files, one can put together frames with the same `Natoms`, instead of the same formula (like `H2O`). Note that this `mixed_type` format only supports `se_atten` descriptor.
With these edited files, one can put together frames with the same `Natoms`, instead of the same formula (like `H2O`).

To put frames with different `Natoms` into the same system, one can pad systems by adding virtual atoms whose type is `-1`. Virtual atoms do not contribute to any fitting property, so the atomic property of virtual atoms (e.g. forces) should be given zero.

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