RMG: Reaction Mechanism Generator

RMG is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react.

Arkane

Arkane is a tool for computing the thermodynamic properties of chemical species and high-pressure-limit rate coefficients for chemical reactions using the results of a quantum chemistry calculation. Thermodynamic properties are computed using the rigid rotor-harmonic oscillator approximation with optional corrections for hindered internal rotors. Kinetic parameters are computed using canonical transition state theory with optional tunneling correction.

RPMDrate: Ring Polymer Molecular Dynamics

RPMDrate is a free, open-source software package for using ring polymer molecular dynamics (RPMD) simulations to compute the bimolecular reaction rate coefficients for thermally activated processes in the gas phase.

GDOC

GDOC is an open source software library for global optimization of problems with ordinary differential equations (ODEs) embedded.

Chemprop

Chemprop is a graph neural network-based machine learning pipeline to predict properties of molecules and reactions developed and maintained by the Green group and collaborators. A branch of the software called Chemprop-IR also exists to predict the whole infrared absorption spectrum of a molecule from its chemical structure.

RMS

ReactionMechanismSimulator (RMS) is a Julia package for simulation and analysis of large chemical kinetic mechanisms. A python wrapper pyrms is available.

EMBER

EMBER is an open-source, transient solver for 1D reacting flow using large kinetic models applied to strained extinction.

EHreact

EHreact is a python package for the extraction and scoring of reaction templates based on common substructures in sets of reactions.

templatecorr

templatecorr is a python package for the correction of sets of reaction templates to enforce exclusivity, which significantly improves the performance of heuristic and machine-learned retrosynthesis models.

epsim

epsim is a python package for the calculation of electrostatic potential similarities between molecules.