LAMMPS Molecular Dynamics with MLIPs

Goal

Run GPU-accelerated LAMMPS molecular dynamics with MLIP backends using three isolated binaries (MACE, MatGL/CHGNet, FairChem) so Python embedding through ML-IAP/mliappy remains stable and reproducible.

Instructions

1. Select the MLIP backend and model family first using the foundation-potential guide:
   • ml-foundation-potentials
   • This determines which conda env and which LAMMPS binary you must use.