pymatgen
材料解析のためのオープンソースPythonライブラリ。Materials ProjectやCrystallography Open Database等の外部データソースとの連携を特徴としており、APIを通して構造データなどが取得できる。柔軟なクラス構造を持ち、VASPやCIF、Gaussian等多くのファイル形式に対応している。また、状態密度、バンド構造などの電子構造解析に加え、相図，プールベ図の作成や拡散や反応等の解析を行うためのツールも備えている。
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