hiPhive

hiPhive is a tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations. A detailed description of the functionality provided as well as an extensive tutorial can be found in the user guide. Complete examples of using hiphive for force constants extraction can be found in the hiphive-examples repository.

hiPhive is written in Python, which allows easy integration with countless first-principles codes and analysis tools accessible in Python, and allows for a simple and intuitive user interface. For example using the following snippet one can train a force constant potential:

cs = ClusterSpace(primitive_cell, cutoffs)
sc = StructureContainer(cs, list_of_training_structure)
opt = Optimizer(sc.get_fit_data())
opt.train()
fcp = ForceConstantPotential(cs, opt.parameters)

after which it can be used in various ways, e.g., for generating phonon dispersions, computing phonon lifetimes, or running molecular dynamics simulations.

For questions and help please use the hiphive discussion forum on matsci.org. hiPhive and its development are hosted on gitlab.

pip3 install hiphive

conda install -c conda-forge hiphive