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1. matbench-discovery matbench-discovery Public

   An evaluation framework for machine learning models simulating high-throughput materials discovery.

   Python 165 41

2. matterviz matterviz Public

   Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, MD trajectories, heatmaps, scatter plots, histograms.

   TypeScript 159 16

3. awesome-normalizing-flows awesome-normalizing-flows Public

   Awesome resources on normalizing flows.

   Python 1.5k 130

4. pymatviz pymatviz Public

   A toolkit for visualizations in materials informatics.

   Python 237 29

5. diagrams diagrams Public

   Diagrams of concepts in physics/chemistry/ML

   Typst 330 38

6. 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 1.7k 908