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
•23•43•78•30•Updated Dec 24, 2024Dec 24, 2024
RMG-database
Public
The database of chemical parameters used with Reaction Mechanism Generator
Python
•141•98•85•39•Updated Dec 23, 2024Dec 23, 2024
RMG-Py
Public
Python version of the amazing Reaction Mechanism Generator (RMG).
chemistry kinetics chemistry-discovery python reactions thermodynamics
Python
•
Other
•230•402•34•19•Updated Dec 22, 2024Dec 22, 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
•6•13•27•16•Updated Dec 4, 2024Dec 4, 2024
ReactionMechanismSimulator.jl
Public
The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
chemistry kinetics simulator reactions reactor
Jupyter Notebook
•
MIT License
•34•77•46•11•Updated Nov 24, 2024Nov 24, 2024
RMG-website
Public
A Django-powered website for Reaction Mechanism Generator (RMG)
Python
•
Other
•29•21•37•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•30•98•2•Updated Jan 30, 2016Jan 30, 2016