Reaction Mechanism Generator

All

26 repositories

ARC
Public
ARC - Automatic Rate Calculator
automation reactions thermodynamics quantum-chemistry arc kinetic-modeling rate-coefficients
Python
•
MIT License
•22•43•77•29•Updated Nov 1, 2024Nov 1, 2024
T3
Public
The Tandem Tool (T3) for automated chemical kinetic model development
python automation quantum-chemistry chemical-kinetics kinetics sensitivity-analysis
Python
•
MIT License
•5•11•27•15•Updated Nov 1, 2024Nov 1, 2024
RMG-Py
Public
Python version of the amazing Reaction Mechanism Generator (RMG).
chemistry kinetics chemistry-discovery python reactions thermodynamics
Python
•
Other
•228•395•32•26•Updated Oct 31, 2024Oct 31, 2024
RMG-database
Public
The database of chemical parameters used with Reaction Mechanism Generator
Python
•139•95•85•40•Updated Oct 26, 2024Oct 26, 2024
ReactionMechanismSimulator.jl
Public
The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
chemistry kinetics simulator reactions reactor
Jupyter Notebook
•
MIT License
•32•75•46•10•Updated Oct 22, 2024Oct 22, 2024
RMG-website
Public
A Django-powered website for Reaction Mechanism Generator (RMG)
Python
•
Other
•29•21•35•1•Updated Aug 14, 2024Aug 14, 2024
AutoTST
Public
AutoTST: A framework to perform automated transition state theory calculations
chemistry combustion quantum-chemistry kinetics
Python
•
Other
•16•33•22•1•Updated Aug 13, 2024Aug 13, 2024
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•7•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
molecule
Public
RMG-Py's molecule submodule
Python
•
Other
•0•1•0•0•Updated May 9, 2024May 9, 2024
RMG-tests
Public archive
Continous Integration Testing Platform for RMG-Py
integration-testing regression-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•0•0•Updated Mar 5, 2023Mar 5, 2023
pysolvation
Public
Python
•0•4•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-learning convolutional-neural-networks property-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
•
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
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MIT License
•36•29•98•2•Updated Jan 30, 2016Jan 30, 2016