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chempy

⚗ A package useful for chemistry written in Python

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.

catkit

General purpose tools for high-throughput catalysis

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

microkinetic modeling code for homogeneous catalytic reactions

slgps

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