ReactionMechanismGenerator/molecule

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Created over 2 years ago
Updated 7 months ago

ReactionMechanismGenerator/molecule

ReactionMechanismGenerator

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RMG-Py's molecule submodule

RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

RMG-database

The database of chemical parameters used with Reaction Mechanism Generator

ReactionMechanismSimulator.jl

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

Jupyter Notebook

ARC

ARC - Automatic Rate Calculator

AutoTST

AutoTST: A framework to perform automated transition state theory calculations

RMG-Java

The Java version of RMG: Reaction Mechanism Generator

RMG-website

A Django-powered website for Reaction Mechanism Generator (RMG)

T3

The Tandem Tool (T3) for automated chemical kinetic model development

PyDAS

A Python wrapper for the DASSL, DASPK, and DASKR differential algebraic system solvers

TS-GCN

Jupyter Notebook

pysolvation

DataDrivenEstimator

A package of data driven estimators for thermochemistry and kinetics

AutoFragmentModeling

An Automatic Fragment-based Modeling Tool for Large Chemical System

Jupyter Notebook

SoftwareCoordination

A repo for coordinating cross-group software development efforts

pyrms

Python wrapper for the ReactionMechanismSimulator

RMG-tests

Continous Integration Testing Platform for RMG-Py

Work-In-Progress_scripts

Collection of assorted scripts for common operations related to RMG, chemkin, cantera, cantherm etc

PyDQED

A Python wrapper for the DQED constrained nonlinear optimization code