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@ReactionMechanismGenerator Reaction Mechanism Generator

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    26 repositories

    • RMG-Py

      Public
      Python version of the amazing Reaction Mechanism Generator (RMG).
      pythonchemistryreactions
      pythonchemistryreactionsthermodynamicskineticschemistry-discovery
      Python
      •
      Other
      •252•508•33•23•Updated Apr 19, 2026Apr 19, 2026

    • ARC

      Public
      ARC - Automatic Rate Calculator
      automationreactionsthermodynamics
      automationreactionsthermodynamicsquantum-chemistryarckinetic-modelingrate-coefficients
      Python
      •
      MIT License
      •24•48•82•37•Updated Apr 19, 2026Apr 19, 2026

    • RMG-database

      Public
      The database of chemical parameters used with Reaction Mechanism Generator
      Python
      •157•121•92•54•Updated Apr 19, 2026Apr 19, 2026

    • T3

      Public
      The Tandem Tool (T3) for automated chemical kinetic model development
      pythonautomationquantum-chemistry
      pythonautomationquantum-chemistrychemical-kineticskineticssensitivity-analysis
      Python
      •
      MIT License
      •7•14•28•11•Updated Apr 18, 2026Apr 18, 2026

    • AutoTST

      Public
      AutoTST: A framework to perform automated transition state theory calculations
      chemistrycombustionquantum-chemistry
      chemistrycombustionquantum-chemistrykinetics
      Python
      •
      Other
      •19•44•23•2•Updated Apr 7, 2026Apr 7, 2026

    • RMG-website

      Public
      A Django-powered website for Reaction Mechanism Generator (RMG)
      Python
      •
      Other
      •29•22•40•1•Updated Mar 30, 2026Mar 30, 2026

    • ReactionMechanismSimulator.jl

      Public
      The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
      simulatorchemistryreactions
      simulatorchemistryreactionsreactorkinetics
      Jupyter Notebook
      •
      MIT License
      •37•92•49•13•Updated Mar 4, 2026Mar 4, 2026

    • molecule

      Public
      RMG-Py's molecule submodule
      Python
      •
      Other
      •1•1•0•1•Updated Nov 26, 2025Nov 26, 2025

    • ReactionMechanismGenerator.github.io

      Public
      Legacy Redirect Page for RMG-Py Documentation
      HTML
      •
      MIT License
      •0•0•0•0•Updated Aug 6, 2024Aug 6, 2024

    • pyrms

      Public
      Python wrapper for the ReactionMechanismSimulator
      Python
      •
      MIT License
      •4•3•0•1•Updated Aug 4, 2024Aug 4, 2024

    • PyDAS

      Public
      A Python wrapper for the DASSL, DASPK, and DASKR differential algebraic system solvers
      Fortran
      •6•10•0•0•Updated Jul 1, 2024Jul 1, 2024

    • PyDQED

      Public
      A Python wrapper for the DQED constrained nonlinear optimization code
      Fortran
      •
      MIT License
      •4•2•0•0•Updated Jun 30, 2024Jun 30, 2024

    • conda-recipes

      Public
      Anaconda conda build recipes for RMG dependencies
      Shell
      •4•0•0•0•Updated Jun 28, 2024Jun 28, 2024

    • AutoFragmentModeling

      Public archive
      An Automatic Fragment-based Modeling Tool for Large Chemical System
      Jupyter Notebook
      •
      MIT License
      •3•3•0•1•Updated Jun 7, 2024Jun 7, 2024

    • RMG-tests

      Public archive
      Continous Integration Testing Platform for RMG-Py
      integration-testingregression-testing
      integration-testingregression-testing
      Shell
      •14•3•4•2•Updated Dec 8, 2023Dec 8, 2023

    • RMGWorkshop2023

      Public
      RMG Workshop Questions
      0•0•0•0•Updated May 11, 2023May 11, 2023

    • TS-GCN

      Public
      Jupyter Notebook
      •1•5•1•0•Updated Mar 5, 2023Mar 5, 2023

    • pysolvation

      Public
      Python
      •0•5•0•0•Updated May 18, 2022May 18, 2022

    • SoftwareCoordination

      Public
      A repo for coordinating cross-group software development efforts
      MIT License
      •0•3•0•0•Updated Mar 10, 2022Mar 10, 2022

    • autoQM

      Public
      A Software for Large Scale Quantum Mechanic Calculations
      Python
      •
      MIT License
      •4•0•0•0•Updated Oct 2, 2021Oct 2, 2021

    • Work-In-Progress_scripts

      Public
      Collection of assorted scripts for common operations related to RMG, chemkin, cantera, cantherm etc
      Python
      •9•1•0•1•Updated Oct 2, 2021Oct 2, 2021

    • DataDrivenEstimator

      Public
      A package of data driven estimators for thermochemistry and kinetics
      machine-learningconvolutional-neural-networksproperty-estimation
      machine-learningconvolutional-neural-networksproperty-estimation
      Python
      •
      MIT License
      •10•3•2•0•Updated Oct 2, 2021Oct 2, 2021

    • zmats

      Public
      A Z-matrix module written in Python
      python
      python
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 2, 2021Oct 2, 2021

    • RMG-logos

      Public
      Logos for the awesome Reaction Mechanism Generator
      TeX
      •
      Creative Commons Zero v1.0 Universal
      •0•0•0•0•Updated May 14, 2021May 14, 2021

    • RMGWorkshop2021

      Public archive
      RMG Workshop Questions
      0•0•1•0•Updated Jan 15, 2021Jan 15, 2021

    • RMG-Java

      Public archive
      The Java version of RMG: Reaction Mechanism Generator
      Java
      •
      MIT License
      •36•31•98•2•Updated Jan 30, 2016Jan 30, 2016
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