pymatgen.analysis.topological package — pymatgen 2026.3.9 documentation

# pymatgen.analysis.topological package

Module for predicting topological properties.

## Submodules

## pymatgen.analysis.topological.spillage module

Code to calculate spin-orbit spillage. Modified from JARVIS-Tools https://www.nature.com/articles/s41598-019-45028-y https://www.nature.com/articles/s41524-020-0319-4.

class SOCSpillage(wf_noso='', wf_so='')

  Bases: `object`

  Spin-orbit spillage criteria to predict whether a material is topologically non-trivial. The spillage criteria physically signifies number of band-inverted electrons. A non-zero, high value (generally >0.5) suggests non-trivial behavior.

  Requires path to WAVECAR files with and without LSORBIT = .TRUE.

  Parameters:

    - wf_noso – WAVECAR without spin-orbit coupling

    - wf_so – WAVECAR with spin-orbit coupling

  static isclose(n1, n2, rel_tol=1e-07)

    Checking if the numbers are close enough.

  static orth(A)

    Helper function to create orthonormal basis.

  overlap_so_spinpol()

    Main function to calculate SOC spillage.