NIST Interatomic Potential Repository property calculation tools
copied from cf-staging / iprpyThe iprPy framework is a collection of tools and resources supporting the design of scientific calculations that are open source with minimum barriers for usage, have transparent methodologies supporting knowledge transfer and education, produce results that are both human and machine readable, allow investigations into method and parameter sensitivity, and can be integrated into workflows. The framework was originally created to support the NIST Interatomic Potential Repository by evaluating basic materials properties across multiple classical interatomic potentials. Because of this, many of the included calculations and tools are designed towards molecular dynamics simulations.
