hiphive (conda): hiPhive is a tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations. It has been implemented in the form of a Python library, which allows it to be readily integrated with many first-principles codes and analysis tools accessible in Python.
Keywords: Atomistic simulations|anharmonicity|atomic scale simulation|condensed matter physics|force constants|molecular dynamics|phonons|physics|python|statistical learning|thermal conductivity|thermal transport