Interatomic Potentials Repository: interatomic potentials, property calculation scripts, and related resources

Lucas Hale


This talk is an overview of the tools being developed at NIST for supporting engineers and scientists in performing molecular dynamics simulations. The Interatomic Potentials Repository currently hosts more than 160 classical interatomic potentials, most of which are in a format directly compatible with LAMMPS. Many of these interatomic potentials have associated property calculations available both as raw data and through an interactive user interface. These calculations are encoded in iprPy, a Python-based computational framework designed for high-throughput simulations. The iprPy scripts are available through the repository to support users being able to assess the quality of the calculations and perform their own evaluations. In addition to hosting the potentials, the repository also connects users to other tools, repositories and sources of information.