Tomoki-YAMASHITA/CrySPY

A code to generate atomic structure with symmetry

AI for crystal materials

Defect structure-searching employing chemically-guided bond distortions

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

C library for finding and handling crystal symmetries

Statistical Mechanics on Lattices

Python package to aid materials design and informatics

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.

atomate2 is a library of computational materials science workflows