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1. matbench-discoverymatbench-discoveryPublic

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

   Python 197 49

2. mattervizmattervizPublic

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

   TypeScript 277 23

3. awesome-normalizing-flowsawesome-normalizing-flowsPublic

   Awesome resources on normalizing flows.

   Python 1.6k 131

4. pymatvizpymatvizPublic

   A toolkit for visualizations in materials informatics.

   Python 278 37

5. diagramsdiagramsPublic

   Diagrams of concepts in physics/chemistry/ML

   Typst 377 51

6. materialsproject/pymatgenmaterialsproject/pymatgenPublic

   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 921