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, ABINIT, 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 and other external data sources.

View details here: https://pymatgen.org/