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@ReactionMechanismGenerator Reaction Mechanism Generator

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    13 repositories

    • RMG-Py

      Public
      Python version of the amazing Reaction Mechanism Generator (RMG).
      pythonchemistryreactions
      pythonchemistryreactionsthermodynamicskineticschemistry-discovery
      Python
      •
      Other
      •265•540•23•20•Updated Oct 27, 2026Oct 27, 2026

    • ARC

      Public
      ARC - Automatic Rate Calculator
      automationreactionsthermodynamics
      automationreactionsthermodynamicsquantum-chemistryarckinetic-modelingrate-coefficients
      Python
      •
      MIT License
      •25•52•95•76•Updated Oct 26, 2026Oct 26, 2026

    • molecule

      Public
      RMG-Py's molecule submodule
      Python
      •
      Other
      •1•2•0•1•Updated Oct 16, 2026Oct 16, 2026

    • RMG-database

      Public
      The database of chemical parameters used with Reaction Mechanism Generator
      Python
      •163•131•94•59•Updated Oct 27, 2026Oct 27, 2026

    • T3

      Public
      The Tandem Tool (T3) for automated chemical kinetic model development
      pythonautomationquantum-chemistry
      pythonautomationquantum-chemistrychemical-kineticskineticssensitivity-analysis
      Python
      •
      MIT License
      •7•15•29•8•Updated Oct 3, 2026Oct 3, 2026

    • RMG-website

      Public
      A Django-powered website for Reaction Mechanism Generator (RMG)
      Python
      •
      Other
      •30•23•41•2•Updated Sep 23, 2026Sep 23, 2026

    • AutoTST

      Public
      AutoTST: A framework to perform automated transition state theory calculations
      chemistrycombustionquantum-chemistry
      chemistrycombustionquantum-chemistrykinetics
      Python
      •
      Other
      •19•51•23•2•Updated Jul 14, 2026Jul 14, 2026

    • pyrms

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

    • pysolvation

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