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  1. materialsproject/pymatgen materialsproject/pymatgen Public

    Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

    Python 1.4k 839

  2. quantumbeam/BBO-Rietveld quantumbeam/BBO-Rietveld Public

    Automated crystal structure analysis based on blackbox optimisation

    Jupyter Notebook 22 6

  3. dmol-book-japanese dmol-book-japanese Public

    Forked from whitead/dmol-book

    Japanese translation of "Deep learning for molecules and materials book"

    Jupyter Notebook 12 4

  4. quantumbeam/materials-concept-learning quantumbeam/materials-concept-learning Public

    HTML 10