Python 154 Jupyter Notebook 39 C++ 16 Julia 7 Fortran 5 HTML 5 TypeScript 3 C 3 Shell 1 Cuda 1

Interatomic Potentials (ML-IAP) 76 Representation Learning 51 General Tools 36 Universal Potentials 29 Datasets 28 Representation Engineering 28 Language Models 28 Community resources 25 Molecular Dynamics 20 Generative Models 17 Density functional theory (ML-DFT) 16 Mathematical tools 15 Visualization 13 Educational Resources 12 Materials Discovery 11 Active learning 11 Data Structures 8 Wavefunction methods (ML-WFT) 7 Unsupervised Learning 5 Explainable Artificial intelligence (XAI) 3 Biomolecules 2 Electronic structure methods (ML-ESM) 2 Contribution 1 License 1 Probabilistic ML 1 Others 1

machine-learning 59 deep-learning 35 materials-science 35 python 24 molecular-dynamics 22 pytorch 19 materials-informatics 19 chemistry 12 interatomic-potentials 10 force-fields 10 graph-neural-networks 10 atomistic-simulations 9 quantum-chemistry 9 ai 8 computational-chemistry 8 data-science 7 drug-discovery 7 neural-network 7 materials 7 materials-discovery 7 ai4science 6 dft 6 neural-networks 6 jax 5 graph 5 geometric-deep-learning 5 optimade 4 awesome-list 4 cheminformatics 4 material-science 4 physics 4 tensorflow 4 llms 3 ml 3 llm 3 transformer 3 materials-data 3 materials-genome 3 condensed-matter 3 materials-platform 3 density-functional-theory 3 materials-design 3 cuda 3 bayesian-optimization 3 lammps 3 crystallography 3 quantum-mechanics 3 gpu 3 equivariance 3 machine-learning-force-field 3