Python 106 Jupyter Notebook 33 C++ 14 Julia 5 Fortran 4 HTML 3 TypeScript 2 C 2 Mathematica 1 Rust 1

Interatomic Potentials (ML-IAP) 63 Representation Learning 42 General Tools 28 Language Models 24 Community resources 17 Representation Engineering 16 Datasets 15 Molecular Dynamics 14 Generative Models 13 Density functional theory (ML-DFT) 11 Universal Potentials 11 Mathematical tools 10 Visualization 10 Educational Resources 10 Data Structures 8 Materials Discovery 7 Wavefunction methods (ML-WFT) 5 Active learning 5 Explainable Artificial intelligence (XAI) 3 Unsupervised Learning 3 Biomolecules 2 Contribution 1 License 1 Others 1

machine-learning 41 deep-learning 30 materials-science 21 python 19 molecular-dynamics 15 pytorch 15 materials-informatics 11 graph-neural-networks 10 chemistry 9 quantum-chemistry 8 force-fields 7 interatomic-potentials 7 computational-chemistry 7 neural-network 6 neural-networks 6 ai 5 data-science 5 drug-discovery 5 geometric-deep-learning 5 materials-discovery 5 tensorflow 4 optimade 4 jax 4 cheminformatics 4 material-science 4 dft 4 atomistic-simulations 4 cuda 3 graph 3 awesome-list 3 equivariance 3 materials-data 3 condensed-matter 3 transformer 3 optimade-api 3 lammps 3 materials-genome 3 gpu 3 density-functional-theory 3 physics 3 molecular-modeling 2 schrodinger-equation 2 materials-platform 2 threejs 2 ai4science 2 material-design 2 equivariant-neural-networks 2 equivariant-graph-neural-network 2 e3nn 2 catalyst-design 2