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Updated 6 months ago

best-of-atomistic-machine-learning • Rank 8.0 • Science 77%

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

ai4science atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics quantum-chemistry scientific-computing scientific-machine-learning surrogate-models
Updated 5 months ago

https://github.com/suncat-center/catlearn • Rank 12.7 • Science 33%

A machine learning environment for atomic-scale modeling in surface science and catalysis.

atomistic-machine-learning catalysis catalyst computational-chemistry machine-learning materials-informatics materials-science nanotechnology python
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