NEQUIP
References: Batzner2022
This section specifies the input parameters for NEQUIP potential type based on equivariant neural networks with message passing. Starting from the NequIP 0.6.0, one can predict stress if the config.yaml file has the StressForceOutput keyword, regardless of whether the model has been trained on the stress. Requires linking with libtorch library from https://pytorch.org/cppdocs/installing.html. [Edit on GitHub]
Keywords
Keyword descriptions
- ATOMS: string
Usage: ATOMS {KIND 1} {KIND 2} .. {KIND N}
Defines the atomic kinds involved in the NEQUIP potential. Provide a list of each element, making sure that the mapping from the ATOMS list to NequIP atom types is correct. This mapping should also be consistent for the atomic coordinates as specified in the sections COORDS or TOPOLOGY. [Edit on GitHub]
- PARM_FILE_NAME: string = model.pth
Aliases: PARMFILE
Usage: PARM_FILE_NAME {FILENAME}
Specifies the filename that contains the NEQUIP model. [Edit on GitHub]
- UNIT_CELL: string = angstrom
Usage: UNIT angstrom
Units of the cell vectors in the NEQUIP model.pth file. The units of positions, energies and forces must be self-consistent: e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. [Edit on GitHub]
- UNIT_COORDS: string = angstrom
Usage: UNIT angstrom
Units of coordinates in the NEQUIP model.pth file. The units of positions, energies and forces must be self-consistent: e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. [Edit on GitHub]
- UNIT_ENERGY: string = eV
Usage: UNIT hartree
Units of energy in the NEQUIP model.pth file. The units of positions, energies and forces must be self-consistent: e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. [Edit on GitHub]
- UNIT_FORCES: string = eV/Angstrom
Usage: UNIT hartree/bohr
Units of the forces in the NEQUIP model.pth file. The units of positions, energies and forces must be self-consistent: e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. [Edit on GitHub]