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
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 wich it can be used in various ways, e.g., for generating phonon dispersions, computing phonon lifetimes, or running molecular dynamics simulations.
To install hiPhive run:
python3 setup.py install --user
Note that hiPhive requires Python3 and invokes functionality from several external libraries including the atomic simulation environment, spglib and SymPy Please note that the dependency on scikit-learn is not enforced during installation via pip. Please consult the installation section of the user guide for details.
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|Filename, size & hash SHA256 hash help||File type||Python version||Upload date|
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