Python 148 Jupyter Notebook 39 C++ 15 Julia 6 HTML 5 Fortran 4 TypeScript 3 C 3 Shell 1 Cuda 1

Interatomic Potentials (ML-IAP) 82 Representation Learning 58 General Tools 41 Language Models 31 Universal Potentials 30 Datasets 29 Representation Engineering 29 Community resources 25 Molecular Dynamics 21 Generative Models 20 Mathematical tools 18 Density functional theory (ML-DFT) 15 Educational Resources 12 Materials Discovery 11 Visualization 11 Active learning 11 Data Structures 10 Wavefunction methods (ML-WFT) 9 Unsupervised Learning 6 Explainable Artificial intelligence (XAI) 4 Biomolecules 2 Electronic structure methods (ML-ESM) 2 Contribution 1 License 1 Probabilistic ML 1 Others 1

machine-learning 54 materials-science 34 deep-learning 34 python 23 materials-informatics 19 molecular-dynamics 18 pytorch 17 chemistry 12 graph-neural-networks 10 force-fields 10 interatomic-potentials 9 quantum-chemistry 9 computational-chemistry 8 ai 8 data-science 7 neural-network 7 materials-discovery 7 atomistic-simulations 7 drug-discovery 7 ai4science 6 neural-networks 6 dft 6 geometric-deep-learning 5 materials 5 graph 5 jax 5 cheminformatics 4 material-science 4 awesome-list 4 optimade 4 tensorflow 4 crystallography 3 materials-platform 3 physics 3 materials-genome 3 equivariance 3 ml 3 transformer 3 materials-data 3 bayesian-optimization 3 computational-materials-science 3 condensed-matter 3 materials-design 3 machine-learning-force-field 3 cuda 3 optimade-api 3 density-functional-theory 3 quantum-mechanics 3 llm 3 llms 3