Abstract Scope |
Classical atomistic calculations provide a means of exploring the important linkages between atomic structures and larger scale dynamic properties and behaviors. However, the calculation predictions are strongly dependent on the choice of interatomic potential used. The NIST Interatomic Potentials Repository contains citation listings and parameter files for known potentials, as well as a large collection of computed crystalline and crystal defect properties specific to each potential. This not only makes it easy to discover existing potentials, but helps users select which potentials are best suited for their interests. All calculation methods, underlying tools, and high throughput capabilities are available as open-source Python code. The entire calculation framework is designed to be extensible and accessible to users at all levels of interaction. |