NEQUIP

References: Batzner2022, Musaelian2023, Tan2025

This section specifies the input parameters for NEQUIP potential type based on equivariant neural networks, and for ALLEGRO, a local large-scale variant. Note: To enable the prediction of stress, along with energies and forces, the keyword StressForceOutput must be included in the nequip config *.yaml file used to train the model, 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

• MODEL_TYPE

• POT_FILE_NAME

• UNIT_ENERGY

• UNIT_FORCES

• UNIT_LENGTH

Keyword descriptions

ATOMS: string[ ]

Usage: ATOMS {KIND 1} {KIND 2} .. {KIND N}

Mentions: ⭐NequIP and Allegro

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]

MODEL_TYPE: string

Aliases: MODEL

Usage: MODEL_TYPE {NEQUIP}

Mentions: ⭐NequIP and Allegro

Specifies the type of model used. Allowed values are NEQUIP or ALLEGRO. [Edit on GitHub]

POT_FILE_NAME: string

Aliases: MODEL_FILE_NAME

Usage: POT_FILE_NAME {FILENAME}

Mentions: ⭐NequIP and Allegro

Specifies the filename that contains the NEQUIP model. [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]

UNIT_LENGTH: string = angstrom

Usage: UNIT_LENGTH angstrom

Units of length in the NEQUIP model.pth file. The units of positions, cell, energies and forces must be self-consistent: e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. [Edit on GitHub]