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:
sc.add_structure(atoms)
opt = Optimizer(sc.get_fit_data())
opt.train()
fcp = ForceConstantPotential(cs, opt.parameters)
hiphive has been developed by Fredrik Eriksson, Erik Fransson, and Paul Erhart at the Department of Physics of Chalmers University of Technology in Gothenburg, Sweden. Please consult the credits page for information on how to cite hiphive.
hiPhive and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker. If you do not have a gitlab account you also send questions by email to hiphive@materialsmodeling.org.
Main
- Background
- Installation
- Tutorial
- Advanced topics
- Structure generation
- Reference calculations
- 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
- Rotational sum rules
- Representing FCs from external sources as a FCP
- Frequently asked questions
- Credits
Function reference