Chemical Kinetics Python Packages

chempy

⚗ A package useful for chemistry written in Python

polykin

A Python library for polymerization kinetics and related chemical engineering calculations.

kmcos

Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.

catkit

General purpose tools for high-throughput catalysis

reactor-twin

Physics-constrained Neural DEs for chemical reactor digital twins

reactorch

A Differentiable Reacting Flow Simulation Package in PyTorch

navicat-mikimo

A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.

overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

slgps

NN assisted chemistry reduction of mechanism based on Global Pathway Selection algorithm