pele.thermodynamics

Module source

Thermodynamics (pele.thermodynamics)

This module implements routines to calculate thermodynamic properties within the harmonic apprixiamtion and superposition principle.

Normal mode analysis

Most of the calculations (free energy, heat capacity curves, …) are based on normal mode analysis

Heat Capacity

Heat capacity and other quantities can be calculated from a database of minima once the normal mode frequencies and the point group order are known.

Utilities

These are functions which you may find useful.