iq-scm/rmg-py

Python version of the amazing Reaction Mechanism Generator (RMG).

Reaction Mechanism Generator (RMG)

Description

This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatically generating chemical reaction mechanisms for modeling reaction systems including pyrolysis, combustion, atmospheric science, and more.

It also includes Arkane, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. Arkane is compatible with a variety of ab initio quantum chemistry software programs: Gaussian, Q-Chem, Molpro, Orca, Psi4, and TeraChem.

Source Code Repository

• RMG Github Repository: contains the latest source code for RMG
• RMG-database Github Repository: contains source code for the latest version of the database

How to Install

You can either download the source from GitHub and compile yourself, or download the binaries from Anaconda. Please see the Download and Install page for detailed instructions.

Documentation

• RMG Documentation (PDF version)
• Arkane Documentation (PDF version)
• RMG API Reference (PDF version)

How to Contribute

Please see the Contributor Guidelines for details on how to contribute to RMG-Py, Arkane, or RMG-database.

How to Give Feedback

Please post any issues you may have to the issues page or drop in to the chat room or email [email protected] if you have questions.

Useful Links

• Interactive Website: Visit this site to visualize RMG-generated models, view the databases, and perform thermodynamics and kinetics searches
• Wiki: a wiki for developer notes
• Issues Page: view current issues and feature requests

Credits

• Professor William H. Green's research group at the Massachusetts Institute of Technology
• Professor Richard H. West's research group at Northeastern University.

Resources and References

The resources and relevant publications are listed here on the RMG-website. Please at least cite our latest publication on Reaction Mechanism Generator v3.0 and other relevant publications when publishing the results using our software.

How to cite

Please include the following citations if RMG, RMG-database, and/or Arkane were used for an academic study:

• C.W. Gao, J.W. Allen, W.H. Green, R.H. West, Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms, Computer Physics Communications 2016, 203, 212-225.
• M. Liu, A. Grinberg Dana, M.S. Johnson, M.J. Goldman, A. Jocher, A.M. Payne, C.A. Grambow, K. Han, N.W. Yee, E.J. Mazeau, K. Blondal, R.H. West, C.F. Goldsmith, W.H. Green, Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation, Journal of Chemical Information and Modeling 2021, 61(6), 2686-2696.
• M. S. Johnson, X. Dong, A. Grinberg Dana, Y. Chung, D. Farina, R. J. Gillis, M. Liu, N. W. Yee, K. Blondal, E. Mazeau, C. A. Grambow, A. M. Payne, K. A. Spiekermann, H.-W. Pang, C. F. Goldsmith, R. H. West, W. H. Green, RMG Database for Chemical Property Prediction, Journal of Chemical Information and Modeling 2022, 62(20), 4906–4915.

License Information

RMG is a free, open-source software package (distributed under the MIT/X11 license).