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1. pymatgen-1 pymatgen-1 Public

   Forked from materialsproject/pymatgen

   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…

   HTML 2

2. ReSNAP ReSNAP Public

   A code base to train SNAP potentials for Re using machine learning from DFT calculation data

   Python

3. 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 1.5k 867

4. materialsproject/workshop materialsproject/workshop Public

   The Materials Project Workshop Curriculum

   Jupyter Notebook 112 127

5. atomate atomate Public

   Forked from hackingmaterials/atomate

   atomate is a powerful software for computational materials science and contains pre-built workflows.

   Python

6. HouGroup/mdgo HouGroup/mdgo Public

   A codebase for classical molecular dynamics (MD) simulation setup and results analysis.

   Python 24 17