MaterSim/PyXtal

C library for finding and handling crystal symmetries

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.

molSimplify code

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

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.

atomate2 is a library of computational materials science workflows

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

macromolecular crystallography library and utilities

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov