chemical-kinetics
⚗ A package useful for chemistry written in Python
Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
A Python library for polymerization kinetics and related chemical engineering calculations.
General purpose tools for high-throughput catalysis
Python implementation of the nonadiabatic PCET theory
1-D reactive transport models with JAX
Set up and solve reaction kinetics equations based on reaction formulas.
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
A Differentiable Reacting Flow Simulation Package in PyTorch
A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
Repository to create neural network architecture for dynamic chemistry reduction based on Global Pathway Selection
