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