jarvis.analysis.thermodynamics package

Submodules

jarvis.analysis.thermodynamics.energetics module

Get formation energy.

jarvis.analysis.thermodynamics.energetics.form_enp(atoms=None, total_energy=None)

Calculate formation energy given the total energy and the atoms object.

Currently for OptB88vdW functional based chemical potential implemented but can be generalized by changing unary_energy.

jarvis.analysis.thermodynamics.energetics.get_twod_defect_energy(vrun='', jid='', atom='')

Get mono 2D defect formation energy with OptB88vdW data.

jarvis.analysis.thermodynamics.energetics.isfloat(value)

Check if a number is float.

TODO: replace with isinstance.

jarvis.analysis.thermodynamics.energetics.unary_energy(el='Na')

Provide energy per atoms of an element.

Module contents

Modules for thermodynamic analysis.