Python 115 Jupyter Notebook 34 C++ 15 Julia 6 Fortran 4 TypeScript 3 HTML 3 Rust 2 C 2 Cuda 1

Interatomic Potentials (ML-IAP) 78 Representation Learning 52 General Tools 39 Language Models 27 Representation Engineering 19 Community resources 19 Datasets 17 Molecular Dynamics 16 Generative Models 15 Mathematical tools 13 Universal Potentials 13 Visualization 12 Density functional theory (ML-DFT) 11 Educational Resources 9 Data Structures 9 Wavefunction methods (ML-WFT) 7 Materials Discovery 7 Active learning 6 Explainable Artificial intelligence (XAI) 4 Unsupervised Learning 4 Biomolecules 2 Contribution 1 License 1 Others 1

machine-learning 42 deep-learning 31 materials-science 22 python 20 molecular-dynamics 16 pytorch 16 materials-informatics 11 graph-neural-networks 10 chemistry 9 interatomic-potentials 8 force-fields 8 computational-chemistry 8 quantum-chemistry 8 drug-discovery 6 neural-networks 6 ai 6 neural-network 6 materials-discovery 5 jax 5 atomistic-simulations 5 data-science 5 geometric-deep-learning 5 dft 4 optimade 4 tensorflow 4 cheminformatics 4 material-science 4 materials-data 3 graph 3 equivariance 3 materials-genome 3 awesome-list 3 physics 3 optimade-api 3 condensed-matter 3 gpu 3 transformer 3 density-functional-theory 3 cuda 3 lammps 3 materials-platform 2 equivariant-neural-networks 2 jupyter 2 machine-learning-potential 2 equivariant-graph-neural-network 2 e3nn 2 ai4science 2 catalyst-design 2 ai-for-science 2 optimade-specification 2