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. 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.
The following snippet illustrates the construction of a force constant potential object (fcp), which can be subsequently used, e.g., for generating phonon dispersions, computing phonon lifetimes, or running molecular dynamics simulations:
cs = ClusterSpace(ideal_cell, cutoffs=[6.0, 4.5])
sc = StructureContainer(cs)
for atoms in list_of_training_structures:
sc.add_structure(atoms)
opt = Optimizer(sc.get_fit_data())
opt.train()
fcp = ForceConstantPotential(cs, opt.parameters)
hiPhive has been developed at the Department of Physics of Chalmers University of Technology (Gothenburg, Sweden) in the Condensed Matter and Materials Theory division. Please consult the credits page for information on how to cite hiphive.
For questions and help please use the hiphive discussion forum on matsci.org. hiPhive and its development are hosted on gitlab.
Main
- Background
- Installation
- Tutorial
- Advanced topics
- Structure generation
- Reference calculations
- Dealing with long-range interactions
- Cutoffs and cluster filters
- Cluster analysis
- Force constants IO
- Learning curve
- Feature selection
- Interface with scikit-learn
- Force constants comparison
- Effective harmonic models
- Self-consistent phonons
- Anharmonic energy surfaces
- Representing FCs from external sources as a FCP
- Rotational sum rules
- Bayesian phonons
- Frequently asked questions
- Credits
- Related Codes
Function reference