LAMMPS

LAMMPS is an extremely powerful, scalable, flexible, and production-grade molecular dynamics engine. The nequip framework provides pair_nequip, a general interface for the use of nequip interatomic potential models in LAMMPS. For faster and more scalable simulations, we provide pair_allegro, a more specialized integration for Allegro models which takes advantage of the scalable Allegro architecture to run simulations on more than one GPU (including up to thousands) for larger systems and faster timesteps.

For details on installing and using pair_nequip and pair_allegro, please refer to the corresponding repositories linked above.