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1. scikit-learn-contrib/scikit-matter scikit-learn-contrib/scikit-matter Public

   A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

   Python 76 19

2. pair_potentials pair_potentials Public

   A tutorial on how to create LAMMPS-style pair potentials and use them in combination with GAP potentials to run MD simulations.

   Jupyter Notebook 4

3. metatensor/metatensor metatensor/metatensor Public

   Self-describing sparse tensor data format for atomistic machine learning and beyond

   Python 57 19

4. ceriottm/iam-notebooks ceriottm/iam-notebooks Public

   Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling

   Jupyter Notebook 26 5

5. genpot genpot Public

   Jupyter Notebook

6. meyresearch/ML_bind meyresearch/ML_bind Public

   Jupyter Notebook 1