Chemical Kinetics Python Packages

chempy

⚗ A package useful for chemistry written in Python

catkit

General purpose tools for high-throughput catalysis.

kmcos

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

polykin

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

reactorch

ReacTorch: A Differentiable Reacting Flow Simulation Package in PyTorch

reactor-twin

Physics-constrained Neural DEs for chemical reactor digital twins

overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

navicat-mikimo

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

slgps

Repository to create neural network architecture for dynamic chemistry reduction based on Global Pathway Selection