/tools/overreact
overreact
geem-lab/overreact
summary
Overreact is a library and command-line tool designed for building and analyzing microkinetic models based on first-principles calculations. It facilitates hypothesis testing in chemical kinetics by allowing users to specify elementary reactions and analyze their outcomes using computational chemistry data.
description
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
topics
computational-chemistrycomputational-chemistry-logfilesautomationclidslchemical-kineticsreactionsin-silicothermochemistryqrrhorrhoquantum-tunnelingfirst-principlesmicrokineticspythonlibrarymodelingoverreact
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