Python 147 Jupyter Notebook 39 C++ 16 Julia 6 HTML 5 Fortran 4 TypeScript 3 C 3 Rust 2 Shell 1

Interatomic Potentials (ML-IAP) 78 Representation Learning 58 General Tools 41 Language Models 31 Universal Potentials 30 Representation Engineering 29 Datasets 26 Community resources 25 Molecular Dynamics 21 Mathematical tools 18 Generative Models 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 deep-learning 34 materials-science 34 python 23 materials-informatics 19 pytorch 18 molecular-dynamics 17 chemistry 12 graph-neural-networks 10 interatomic-potentials 9 force-fields 9 quantum-chemistry 9 ai 8 computational-chemistry 8 data-science 7 drug-discovery 7 neural-network 7 materials-discovery 7 ai4science 6 neural-networks 6 atomistic-simulations 6 dft 6 graph 5 jax 5 materials 5 geometric-deep-learning 5 awesome-list 4 optimade 4 tensorflow 4 material-science 4 cheminformatics 4 llm 3 optimade-api 3 density-functional-theory 3 gpu 3 llms 3 equivariance 3 materials-platform 3 materials-genome 3 materials-data 3 cuda 3 lammps 3 condensed-matter 3 transformer 3 crystallography 3 ml 3 materials-design 3 quantum-mechanics 3 computational-materials-science 3 machine-learning-force-field 3