Get started

hiphive can be readily installed from PyPI or conda as described in the installation section. An overview of the components of hiphive and their relationships is provided in the workflow section. A short introduction to force expansion (FC) formalism and their extraction can be found in this section.

The easiest way to get started with hiphive is probably in the form of the tutorial provided below. It serves as a hands-on introduction to hiPhive and provides an overview of its key features. Various topics topics are described in the advanced topics section.

Additional fully fleshed out examples can be found in the hiphive-examples repository. The scripts and database that are required for this tutorial can be downloaded as a single zip archive.

Note

For questions and help please use the hiphive discussion forum on matsci.org.

Constructing a FC expansion

• Preparation of reference data
  • General preparations
  • Structure generation
  • Source code
• Force constant potential construction
  • General preparations
  • Preparation of cluster space
  • Compilation of structure container
  • Training of parameters
  • Set up force constant potential
  • Source code

Using a FC expansion

• Thermal properties in the harmonic approximation
  • Preparations
  • Harmonic analysis
    • Mean-square displacements
    • Phonon dispersion
  • Source code
• Phonon lifetimes
  • Preparations
  • Lifetimes
  • Source code
• Molecular dynamics simulations
  • Preparations
  • MD simulations
  • Source code