atomistic-machine-learning topic
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atomistic-machine-learning repositories
CatLearn
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A machine learning environment for atomic-scale modeling in surface science and catalysis.
best-of-atomistic-machine-learning
253
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19
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🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
hippynn
59
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21
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python library for atomistic machine learning
care
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10
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Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the netwo...