hiPhive — High-order force constants for the masses¶

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.

The following snippet illustrates the construction of a force constant potential object (fcp), which can be subsequently used to run molecular dynamics (MD) simulations or analyzed using e.g., phonopy, phono3py, or shengBTE:

cs = ClusterSpace(ideal_cell, cutoffs=[6.0, 4.5])
sc = StructureContainer(cs)
for atoms in list_of_training_structures: