pierrehirel/atomsk

A Python package for manipulating atomistic data of software in computational science

A code to generate atomic structure with symmetry

A Toolkit for GPUMD&NEP

Torch-native, batchable, atomistic simulations.

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.

Materials science with Python at the atomic-scale

atomate2 is a library of computational materials science workflows

DFTB+ general package for performing fast atomistic simulations

Quantum chemistry and solid state physics software package