Lucas M. Hale

NIST Interatomic Potentials Repository: Discovering, evaluating and comparing interatomic potentials

Molecular dynamics predictions are strongly sensitive to the choice of interatomic potential. The NIST Interatomic Potentials Repository helps users in finding potential parameter files with known provenance, either hosted by us or by other groups. For all hosted potentials compatible with LAMMPS, we have started providing property predictions of how the potentials behave under a variety of conditions to assist users in better selecting which models are suitable for their research interests. The Python calculation scripts and underlying tools (atomman and iprPy) are openly available allowing for researchers to test their own potentials with the same methods or perform their own high-throughput investigations.