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. 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.
hiPhive can be installed via pip:
pip3 install hiphive
or via conda:
conda install -c conda-forge hiphive
hiPhive requires Python3 and invokes functionality from several external libraries including the atomic simulation environment, scikit-learn, spglib, SymPy, and trainstation. Please consult the installation section of the user guide for details.
When using hiPhive in your research please cite the following paper:
Please consult the Credits page of the documentation for additional references.
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