Simulations of binary alloy at different temperature

Constant volume reactor for chemical kinetic ignition delay calculations

A simple implementation of a Variational Quantum Eigensolver routine with binary mapping based on Qiskit

Ab-initio thermodynamics and Reaction Energy Profiles

Extract all the reaction information

Differentiable and hardware accelerated chemical kinetics simulations in python using JAX

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

Polymerization kinetics python package

Differentiable PLOG to TROE refitter

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

The Tandem Tool (T3) for automated chemical kinetic model development

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

A Differentiable Reacting Flow Simulation Package in PyTorch

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

General purpose tools for high-throughput catalysis

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

⚗ A package useful for chemistry written in Python