Create and analyze chemical microkinetic models built from computational chemistry data. 🧪📈🧑🔬
Project description
Welcome to overreact!
overreact is a library and a command-line tool for creating and
analyzing
microkinetic models.
Data is parsed directly from computational chemistry output files thanks to
cclib
(see the
list of supported programs).
Installation
overreact is a Python package, so you can easily install it with pip
. See
the
installation instructions.
License
overreact is open-source, released under the permissive MIT license. See our LICENSE file.
Citing overreact
If you use overreact in your research, please cite:
F. S. S. Schneider and G. F. Caramori. overreact: a tool for creating and analyzing microkinetic models built from computational chemistry data. 2021. Available at: https://github.com/geem-lab/overreact.
Here's the reference in BibTeX format:
@misc{overreact2021,
title = {
\textbf{overreact}: a tool for creating and analyzing microkinetic models
built from computational chemistry data, ver. 1.0
},
author = {Schneider, F. S. S. and Caramori, G. F.},
year = 2021,
howpublished = {\url{https://github.com/geem-lab/overreact}}
}
A paper describing overreact is currently being prepared. When it is published, the above BibTeX entry will be updated.
Funding
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.
Project details
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