pymatgen-core

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Pymatgen Core

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README

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pymatgen-core is the foundational subset of Pymatgen (Python Materials Genomics), the robust open-source Python library for materials analysis. It contains the core data structures, symmetry/lattice operations, and the I/O layer for many DFT/MD codes, with minimal dependencies. The full pymatgen package builds on top of pymatgen-core and adds higher-level analysis modules (phase diagrams, Pourbaix diagrams, diffusion analyses, etc.) and add-ons. Some of the main features of pymatgen-core: