xtalopt/XtalOpt

CrySPY is a crystal structure prediction tool written in Python.

[NPJ Com. Mat.] Offical implement of Bgolearn

Statistical Mechanics on Lattices

atomate2 is a library of computational materials science workflows

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.

Python package to aid materials design and informatics

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.

Atomistic foundation models for materials simulation and discovery. Research previews from Kairos Materials.

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.