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1. pymatgen pymatgen Public

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   Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…

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2. LobsterPy LobsterPy Public

   Forked from JaGeo/LobsterPy

   Package to automatically analyze Lobster runs

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3. MolFormulasMS MolFormulasMS Public

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4. MD-Simulation MD-Simulation Public

   A self-study project and personal playground for understanding Molecular Dynamics simulations in more detail learning-by-doing.

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5. TightRMSD TightRMSD Public

   Module for computing the root-mean-square deviation of atom positions (RMSD) of two molecular structures by matching atomic coordinates.

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