cctbx/cctbx_project

macromolecular crystallography library and utilities

C library for finding and handling crystal symmetries

Software for macromolecular model-building

A code to generate atomic structure with symmetry

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.

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Light-weight tight-binding framework

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.

Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.