pymatgen

Core Python toolkit for materials analysis, structures, molecules, transformations, phase diagrams, Pourbaix diagrams, defects, surfaces, electronic structure, and Materials Project workflows.

Citation: pymatgen. Materials science software/tool. https://github.com/materialsproject/pymatgen

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, community usage, and common computational/experimental materials workflows.