The Wayback Machine - https://web.archive.org/web/20210725064508/https://github.com/topics/chemical-kinetics
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34 public repositories
matching this topic...
3d engine implementation in DNA code!
⚗ A package useful for chemistry written in Python
Updated
Jul 14, 2021
Python
a unified framework for modeling chemically reactive systems
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Updated
Jul 23, 2021
Python
General purpose tools for high-throughput catalysis
Updated
Sep 25, 2020
Python
Chemical Reaction Neural Network
Updated
May 23, 2021
Julia
C++ Chemical Kinetics, Thermodynaimics, and Transport Library
A Differentiable Reacting Flow Simulation Package in PyTorch
Updated
Jun 22, 2021
Python
Catalyst.jl importers for various reaction network file formats.
Updated
Jun 22, 2021
Julia
Gillespie Stochastic Simulation Algorithm
Updated
Jun 29, 2013
MATLAB
A data-driven tool to predict the reaction order of homogeneous gas-phase reactions. Includes machine learning experiments on the NIST Chemical Kinetics Database.
Updated
Nov 14, 2019
HTML
Plug-flow reactor implemented with Cantera
Updated
Jan 20, 2019
Python
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Updated
Mar 24, 2021
Python
Differentiable and hardware accelerated chemical kinetics simulations in python using JAX
Updated
Dec 23, 2020
Python
Extract all the reaction information
Updated
Jul 27, 2017
Python
An archive of source code of famous general-purpose, stand-alone stochastic chemical kinetics simulator (CKS)
ChemApps provides a suite of utility tools and programs for thermochemistry and chemical kinetics
Generates chemical kinetics data.
Updated
Mar 5, 2020
Jupyter Notebook
Updated
Oct 26, 2017
Java
A brief introduction to chemical kinetics
Computer Modeling in Chemical Technology - Scilab worked examples
Updated
May 17, 2021
Scilab
Python library for optimizing HyChem model parameters
Updated
Aug 27, 2020
Jupyter Notebook
KPP - Custom version for the Mistra model
Updated
Jun 19, 2021
Fortran
Simulation/computation models created for optical physics research
Updated
May 22, 2018
MATLAB
ASALI is an open-source software for solving gas thermodynamic and transport properties, catalytic reactors and chemical equilibrium calculations.
Sum Over Histories Representation.
Updated
Oct 17, 2018
Fortran
Interactive chemical kinetics experiment. Goal is to determine the the partial orders of the given reaction (reactions are not simple reactions).
Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
Updated
May 4, 2021
Fortran
Simulations of binary alloy at different temperature
Updated
May 2, 2019
Python
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As discussed offline with @kspieks, if a model is sensitive to a parameter that was derived from an RMG library, in SOME cases we would still like to compute it. Since some libraries do contain estimations, and others are precise, the user should have a handle to specify which library sources are trustworthy or non-trustworthy.