RMG API ReferenceΒΆ

This document provides the complete details of the application programming interface (API) for the Python version of the Reaction Mechanism Generator. The functionality of RMG-Py is divided into many modules and subpackages. An overview of these components is given in the table below. Click on the name of a component to learn more and view its API.

Module Description
arkane Computing chemical properties from quantum chemistry calculations
rmgpy.chemkin Reading and writing models in Chemkin format
rmgpy.constants Physical constants
rmgpy.data Working with the RMG database
rmgpy.kinetics Kinetics models of chemical reaction rates
rmgpy.molecule Molecular representations using chemical graph theory
rmgpy.pdep Pressure-dependent kinetics from master equation models
rmgpy.qm On-the-fly quantum calculations
rmgpy.quantity Physical quantities and unit conversions
rmgpy.reaction Chemical reactions
rmgpy.rmg Automatic reaction mechanism generation
rmgpy.solver Modeling reaction systems
rmgpy.species Chemical species
rmgpy.statmech Statistical mechanics models of molecular degrees of freedom
rmgpy.thermo Thermodynamics models of chemical species
rmgpy.exceptions Custom RMG exception classes