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 CanTherm, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. CanTherm is compatible with a variety of ab initio quantum chemistry software programs, including but not limited to Gaussian, MOPAC, QChem, and MOLPRO.
This branch is for the heterogeneous catalysis version! (be sure to use the corresponding branch in the RMG-database)
- RMG Github Repository: contains the latest source code for RMG
- RMG-database Github Repository: contains source code for the latest version of the database
RMG v1.0.3
View the Release Notes.
View the Download and Install page.
- RMG Documentation (PDF version)
- CanTherm Documentation (PDF version)
- RMG API Reference (PDF version)
Alternatively, PDF versions of all the documentation can also be found in the documentation folder of the source code.
RMG-Py is mostly a product of
- Professor William H. Green's research group at the Massachusetts Institute of Technology
- Professor Richard H. West's research group at Northeastern University.
This version for heterogeneous catalysis is the result of efforts by
Please post any issues you may have to the issues page or email [email protected] if you have questions.
- 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
We have a continuous integration build test suite
which you can access at https://travis-ci.org/ReactionMechanismGenerator/RMG-Py
The current build status is
