# Database (rmgpy.data)¶

## General classes¶

Class/Function

Description

Entry

An entry in a database

Database

A database of entries

LogicNode

A node in a database that represents a logical collection of entries

LogicAnd

A logical collection of entries, where all entries in the collection must match

LogicOr

A logical collection of entries, where any entry in the collection can match

make_logic_node()

Create a LogicNode based on a string representation

## Thermodynamics database¶

Class

Description

ThermoDepository

A depository of all thermodynamics parameters for one or more species

ThermoLibrary

A library of curated thermodynamics parameters for one or more species

ThermoGroups

A representation of a portion of a database for implementing the Benson group additivity method

ThermoDatabase

An entire thermodynamics database, including depositories, libraries, and groups

## Kinetics database¶

Class

Description

DepositoryReaction

A reaction with kinetics determined from querying a kinetics depository

LibraryReaction

A reaction with kinetics determined from querying a kinetics library

TemplateReaction

A reaction with kinetics determined from querying a kinetics group additivity or rate rules method

ReactionRecipe

A sequence of actions that represent the process of a chemical reaction

KineticsDepository

A depository of all kinetics parameters for one or more reactions

KineticsLibrary

A library of curated kinetics parameters for one or more reactions

KineticsGroups

A set of group additivity values for a reaction family, organized in a tree

KineticsRules

A set of rate rules for a reaction family

KineticsFamily

A kinetics database for one reaction family, including depositories, libraries, groups, and rules

KineticsDatabase

A kinetics database for all reaction families, including depositories, libraries, groups, and rules

## Statistical mechanics database¶

Class

Description

GroupFrequencies

A set of characteristic frequencies for a group in the frequency database

StatmechDepository

A depository of all statistical mechanics parameters for one or more species

StatmechLibrary

A library of curated statistical mechanics parameters for one or more species

StatmechGroups

A set of characteristic frequencies for various functional groups, organized in a tree

StatmechDatabase

An entire statistical mechanics database, including depositories, libraries, and groups

## Statistical mechanics fitting¶

Class/Function

Description

DirectFit

DQED class for fitting a small number of vibrational frequencies and hindered rotors

PseudoFit

DQED class for fitting a large number of vibrational frequencies and hindered rotors by assuming degeneracies for both

PseudoRotorFit

DQED class for fitting a moderate number of vibrational frequencies and hindered rotors by assuming degeneracies for hindered rotors only

fit_statmech_direct()

Directly fit a small number of vibrational frequencies and hindered rotors

fit_statmech_pseudo()

Fit a large number of vibrational frequencies and hindered rotors by assuming degeneracies for both

fit_statmech_pseudo_rotors()

Fit a moderate number of vibrational frequencies and hindered rotors by assuming degeneracies for hindered rotors only

fit_statmech_to_heat_capacity()

Fit vibrational and torsional degrees of freedom to heat capacity data