NIST IPR: Complex defect and dynamic structure predictions

The NIST Interatomic Potentials Repository has long served as host for LAMMPS-compatible classical interatomic potentials, and has provided tools for finding, accessing, and evaluating the hosted potentials. This talk will focus on how our framework for measuring predicted materials properties across the potentials has been extended to explore complex defect structures (dislocations and grain boundaries), and dynamic liquid and crystal structure predictions. Calculation results are made available both on the main repository website as well as from within our queryable public database. Additionally, the calculation methods are open-source and can be used with both traditional and machine-learned interatomic potentials.