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='Na', chem_pots=None)

Provide energy per atoms of an element.

form_enp(atoms=None, total_energy=None, chem_pots=None)

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.

jarvis.analysis.thermodynamics.energetics.get_optb88vdw_energy()[source]

Get OptB88vdW energy per atoms for elements.

jarvis.analysis.thermodynamics.energetics.get_unary_qe_tb_energy()[source]

Get elemental chemical potential for GBRV tight-binding project.

jarvis.analysis.thermodynamics.energetics.isfloat(value)[source]

Check if a number is float.

TODO: replace with isinstance.

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

Provide energy per atoms of an element.

jarvis.analysis.thermodynamics.energetics.form_enp(atoms=None, total_energy=None, chem_pots=None)[source]

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='')[source]

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)[source]

Module for phase diagram.

energy_above_hull(self, entry=[])[source]

Find energy above hull.

get_ehull_all(self)[source]

Find energy above hull for all entries.

plot(self, ax=None, dims=None, show=False)[source]

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(self, ax=None)[source]

Get 2D plot.

plot2d3(self, ax=None)[source]

Get 2D plot for ternaries.

plot3d3(self, ax)[source]

Get 3D plot for ternaries.

plot3d4(self, ax)[source]

Get 3D plot for quaternaries.

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

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