overreact is a library and a command-line tool for building and analyzing homogeneous microkinetic models from first-principles calculations:
In [1]: from overreact import api
In [2]: api.get_k("S -> E‡ -> S",
...: {"S": "data/ethane/B97-3c/staggered.out",
...: "E‡": "data/ethane/B97-3c/eclipsed.out"})
Out[2]: array([8.16880917e+10])🤔 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).
overreact is a Python package, so you can easily install it with
pip:
$ pip install "overreact[cli,fast]"See the installation guide for more details.
🚀 Where to go from here? Take a look at the short introduction. Or see below for more guidance.
If you use overreact in your research, please cite:
F. S. S. Schneider and G. F. Caramori. geem-lab/overreact: a tool for creating and analyzing microkinetic models built from computational chemistry data, v1.0.2. 2021. DOI:10.5281/zenodo.5730603. Freely available at: <https://github.com/geem-lab/overreact>.
Here's the reference in BibTeX format:
@misc{overreact2021,
howpublished = {\url{https://github.com/geem-lab/overreact}}
year = {2021},
author = {Schneider, F. S. S. and Caramori, G. F.},
title = {
\textbf{geem-lab/overreact}: a tool for creating and analyzing
microkinetic models built from computational chemistry data, v1.0.2
},
doi = {10.5281/zenodo.5730603},
url = {https://zenodo.org/record/5730603},
publisher = {Zenodo},
copyright = {Open Access}
}✏️ A paper describing overreact is currently being prepared. When it is published, the above BibTeX entry will be updated.
overreact is open-source, released under the permissive MIT license. See the LICENSE agreement.
This project was developed at the GEEM lab (Federal University of Santa Catarina, Brazil), and was partially funded by the Brazilian National Council for Scientific and Technological Development (CNPq), grant number 140485/2017-1.