overreact

Library and CLI for building chemical microkinetic models from computational chemistry output files.

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overreact is a free, open-source Python library and command-line tool for building and analyzing chemical microkinetic models from first-principles computational chemistry calculations, parsing output files directly via the cclib library across many supported quantum chemistry programs. It targets computational chemists who want to predict reaction outcomes from quantum-chemical data without building a kinetic model from scratch, and is backed by a peer-reviewed publication from its academic lab.

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