JuDFTteam/best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

↗ Open on GitHub

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13 hours ago

awesome-list molecular-dynamics scientific-computing materials-informatics scientific-machine-learning drug-discovery surrogate-models computational-chemistry density-functional-theory electronic-structure ai4science quantum-chemistry best-of-list computational-materials-science condensed-matter atomistic-machine-learning interatomic-potentials materials-discovery

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