ML-POD is a new software package in LAMMPS for training machine-learning interatomic potentials based on proper orthogonal descriptors (POD) and running MD simulations with the trained POD potentials. The ML-POD package has the features:

  • Implement a variety of many-body (up to seven-body) POD and SNAP descriptors
  • Allow users to fit ML potentials directly in LAMMPS
  • Allow users to run MD simulations and structure optimizations with the trained potentials