Advanced topicsΒΆ
The following tutorial sections illustrate applications of hiPhive.
Some of the following examples employ phonopy and phono3py for analyzing force constants from hiPhive. Please consult the respective websites for installation instructions.
The scripts and database that are required for the advanced topics can be downloaded as a single zip archive. These scripts will be compatible with the latest stable release. If you want to download the scripst from the development version download this archive instead.
Additional examples can be found in the hiphive-examples repository, this includes, e.g., folding of force constants onto smaller cells and using Bayesian statistics to carry out a sensitivity analyses.
Contents:
- 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