{"repo":"geem-lab/overreact","free":true,"listed":false,"github":"https://github.com/geem-lab/overreact","clone":"git clone https://github.com/geem-lab/overreact.git","description":"⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.","language":"Python","stars":64,"topics":["computational-chemistry","computational-chemistry-logfiles","automation","cli","dsl","chemical-kinetics","reactions","in-silico","thermochemistry","qrrho"],"license":"MIT","category":"cli-tools","readme_excerpt":"--- --- overreact is a library and a command-line tool for building and analyzing homogeneous microkinetic models from first-principles calculations : The user specifies a set of elementary reactions that are believed to be relevant for the overall chemical phenomena. overreact offers a hopefully complete but simple environment for hypothesis testing in first-principles chemical kinetics. 🤔 What is microkinetic modeling ? Microkinetic modeling is a technique used to predict the outcome of complex chemical reactions. It can be used to investigate the catalytic transformations of molecules. overreact makes it easy to create and analyze microkinetic models built from computational chemistry data. 🧐 What do you mean by first-principles calculations ? We use the term first-principles calculations to refer to calculations performed using quantum chemical modern methods such as Wavefunction and Density Functional theories. For instance, the three-line example code above calculates the rate of methyl rotation in ethane (at B97-3c ). (Rather surprisingly, the error found is less than 2% when compared to available experimental results .) overreact uses precise thermochemical partition funtions , tunneling corrections and data is parsed directly from computational chemistry output files thanks to cclib (see the list of its supported programs). Installation The preferred method of installation is through uv See the installation guide for more details. 🚀 Where to go from here? Take a l","default_branch":null,"files":null,"tree":[],"storefront":"/r/geem-lab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/geem-lab/overreact/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}