Pymatgen is an open-source Python library for materials analysis, with connectivity to external data sources such as Materials Project and Crystallography Open Database, allowing structural and other data to be acquired via APIs. It has a flexible class structure and supports many file formats including VASP, CIF, and Gaussian. In addition to electronic structure analysis, such as density of states and band structure, it also has tools for generating phase diagrams and Poolve diagrams. Using pymatgen, users can also analyze the diffusion, reactions.


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Openness ★★★

MIT License


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