pair_nequip_allegro

The pair_nequip_allegro repository provides pair styles to use NequIP framework interatomic potentials directly in LAMMPS. This repository contains:

  • pair_nequip for the NequIP message-passing GNN model

  • pair_allegro for the strictly local Allegro model

Model Compilation

nequip-compile is the command used to compile a model (either from a checkpoint file or a package file) for production simulations with the pair styles. There are two compiler modes: torchscript and aotinductor, which produce compiled model files with extensions .nequip.pth and .nequip.pt2 respectively. nequip-compile should be performed on the same machine that the LAMMPS simulation will be run on.

Note: TorchScript compilation is deprecated in PyTorch >= 2.10 (see PyTorch 2.10 release blog). Use --mode aotinductor instead.

To compile a model with TorchScript (PyTorch < 2.10 only):

nequip-compile \
  path/to/ckpt_file/or/package_file \
  path/to/compiled_model.nequip.pth \
  --device [cpu|cuda] \
  --mode torchscript

To compile a model with AOTInductor:

nequip-compile \
  path/to/ckpt_file/or/package_file \
  path/to/compiled_model.nequip.pt2 \
  --device [cpu|cuda] \
  --mode aotinductor \
  --target [pair_nequip|pair_allegro]

Installation and Usage

For detailed installation instructions, compilation of LAMMPS with the pair styles, and usage examples, please refer to the README in the pair_nequip_allegro repository.