LopezGroup-ICIQ/care

Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and Julia-solvers for microkinetic modelling.

语言：Python · GitHub 星标：96 · Fork：14

话题：atomistic-modelling · chemical-reaction-networks · computational-chemistry · heterogeneous-catalysis · machine-learning · material-science · microkinetics

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