py311-pymatgen

Python Materials Genomics is a robust materials analysis code

Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. These are some of the main features: * Highly flexible classes for the representation of Element, Site, Molecule, Structure objects. * Extensive input/output support, including support for VASP (http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF, Gaussian, XYZ, and many other file formats. * Powerful analysis tools, including generation of phase diagrams, Pourbaix diagrams, diffusion analyses, reactions, etc. * Electronic structure analyses, such as density of states and band structure. * Integration with the Materials Project REST API, Crystallography Open Database.