Python 106 Jupyter Notebook 32 C++ 14 Julia 5 Fortran 4 HTML 3 TypeScript 2 C 2 Mathematica 1 Rust 1

Interatomic Potentials (ML-IAP) 62 Representation Learning 41 General Tools 28 Language Models 25 Community resources 17 Representation Engineering 15 Datasets 15 Molecular Dynamics 14 Generative Models 13 Mathematical tools 10 Visualization 10 Educational Resources 10 Density functional theory (ML-DFT) 10 Data Structures 8 Universal Potentials 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 pytorch 15 molecular-dynamics 15 materials-informatics 11 graph-neural-networks 10 chemistry 9 quantum-chemistry 8 computational-chemistry 7 interatomic-potentials 7 force-fields 7 neural-networks 6 neural-network 6 materials-discovery 5 data-science 5 drug-discovery 5 geometric-deep-learning 5 ai 5 optimade 4 atomistic-simulations 4 cheminformatics 4 material-science 4 dft 4 tensorflow 4 jax 4 materials-data 3 materials-genome 3 equivariance 3 gpu 3 lammps 3 optimade-api 3 graph 3 density-functional-theory 3 cuda 3 transformer 3 physics 3 condensed-matter 3 nlp 3 equivariant-graph-neural-network 2 e3nn 2 catalyst-design 2 ai-for-science 2 data-visualization 2 materials-platform 2 data-analysis 2 computational-materials-science 2 kokkos 2 molecular-modeling 2