Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

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

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Python Multiscale Thermochemistry Toolbox (pMuTT)

A MATLAB-GUI based open-source tool for solving gaseous combustion problems

Stand-alone thermochemistry in python for ORCA and Gaussian.

Data and scripts for comprehensive benchmark of conformer relative energies

A MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems.

Thermodynamics powered by Machine Learning

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

Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.

CRFlowLib is a collection of computational libraries to simulate chemically reacting flows employing ISAT algorithm.

PaSR-SDE is a code to simulate premixed turbulent combustion in a partially stirred reactor using stochastic mixing models.

A Python based open-source tool for solving gaseous combustion problems

Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.

Computation of complex chemical equilibria of perfect gases and pure condensed species in order to characterize rocket motor performance. This software intends to be a replacement for the highly useful propep while allowing more flexibility. Original author: Antoine Lefebvre

Machine learning for molecular property prediction

Machine learning method for predicting molecular properties

Data used for testing overreact. Includes data related to a manuscript in preparation.

Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections