jarvis.analysis.thermodynamics.energetics

Get formation energy, convex hull etc..

Module Contents

Classes

PhaseDiagram

Module for phase diagram.

Functions

get_optb88vdw_energy()	Get OptB88vdW energy per atoms for elements.
get_unary_qe_tb_energy()	Get elemental chemical potential for GBRV tight-binding project.
isfloat(value)	Check if a number is float.
unary_energy([el, chem_pots])	Provide energy per atoms of an element.
form_enp([atoms, total_energy, chem_pots])	Calculate formation energy given the total energy and the atoms object.
get_twod_defect_energy([vrun, jid, atom])	Get mono 2D defect formation energy with OptB88vdW data.
jid_hull([jid, dataset])	Get ehull for a jid and a dataset e.g. dft_3d.
formula_hull([formula_energy_id, dataset])	Get ehull for a formula_energy_id pair and a dataset e.g. dft_3d.

jarvis.analysis.thermodynamics.energetics.get_optb88vdw_energy()

Get OptB88vdW energy per atoms for elements.

jarvis.analysis.thermodynamics.energetics.get_unary_qe_tb_energy()

Get elemental chemical potential for GBRV tight-binding project.

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

Check if a number is float.

TODO: replace with isinstance.

jarvis.analysis.thermodynamics.energetics.unary_energy(el='Na', chem_pots=None)

Provide energy per atoms of an element.

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

class jarvis.analysis.thermodynamics.energetics.PhaseDiagram(entries, verbose=False, only_plot_stable=False, only_label_stable=False)

Module for phase diagram.

energy_above_hull(entry=[])

Find energy above hull.

get_ehull_all()

Find energy above hull for all entries.

plot(ax=None, dims=None, show=False)

Make 2-d or 3-d plot of datapoints and convex hull.

Default is 2-d for 2- and 3-component diagrams and 3-d for a 4-component diagram.

plot2d2(ax=None)

Get 2D plot.

plot2d3(ax=None)

Get 2D plot for ternaries.

plot3d3(ax)

Get 3D plot for ternaries.

plot3d4(ax)

Get 3D plot for quaternaries.

jarvis.analysis.thermodynamics.energetics.jid_hull(jid='', dataset=[])

Get ehull for a jid and a dataset e.g. dft_3d.

jarvis.analysis.thermodynamics.energetics.formula_hull(formula_energy_id=[], dataset=[])

Get ehull for a formula_energy_id pair and a dataset e.g. dft_3d.