spglib/spglib

A code to generate atomic structure with symmetry

macromolecular crystallography library and utilities

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

Computational Crystallography Toolbox

A Python library for electronic structure pre/post-processing

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates diffraction patterns and TEM image, indexes diffraction spots, plots stereographic projection, and so on.

Materials science with Python at the atomic-scale

atomate2 is a library of computational materials science workflows