Other integrations

A number of other codes offer integrations with nequip, NequIP, and Allegro:

• Psiflow: active learning and dataset generation framework

• OpenMM:

  Warning

  LAMMPS is the recommended simulation engine for nequip and, through pair_allegro, the only one that presently supports scaling to multi-GPU simulations.

  OpenMM is a molecular dynamics code with a flexible Python API and a particular focus on biomolecular systems. Thanks to community efforts, an interface that allows NequIP and Allegro to be used in OpenMM is available here.

• [] TODO their fortran quantum code

If you are aware of other codes, please let us know using the contact information in the README.