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.
Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A. Persson, Gerbrand Ceder. Python Materials Genomics (pymatgen) : A Robust, Open-Source Python Library for Materials Analysis. Computational Materials Science, 2013, 68, 314–319. doi:10.1016/j.commatsci.2012.10.028
Python, Library, Materials Project,
Curator: EvanOwre