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

• ATOMS

• PARM_FILE_NAME

• UNIT_CELL

• UNIT_COORDS

• UNIT_ENERGY

• UNIT_FORCES

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_CELL 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_COORDS 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_ENERGY 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_FORCES 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]