⚗ A package useful for chemistry written in Python
3d engine implementation in DNA code!
a unified framework for modeling chemically reactive systems
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.
General purpose tools for high-throughput catalysis
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
A Differentiable Reacting Flow Simulation Package in PyTorch
Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices
C++ Chemical Kinetics, Thermodynaimics, and Transport Library
The KPP kinetic preprocessor is a software tool that assists the computer simulation of chemical kinetic systems
A data-driven tool to predict the reaction order of homogeneous gas-phase reactions. Includes machine learning experiments on the NIST Chemical Kinetics Database.
Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
Gillespie Stochastic Simulation Algorithm
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
The Tandem Tool (T3) for automated chemical kinetic model development
This repo contains the code for the paper "Data-driven discovery of multiscale chemical reactions governed by the law of mass action"
Plug-flow reactor implemented with Cantera
Polymerization kinetics python package
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