pymatgen.analysis.defects.thermo

Classes and methods related to thermodynamics and energy.

Functions

ensure_stable_bulk(pd, entry[, threshold])	Added entry to phase diagram and ensure that it is stable.
fermi_dirac(energy, temperature)	Get value of fermi dirac distribution.
get_lower_envelope(lines)	Get the lower envelope of the formation energy.
get_sc_locpot(uc_locpot, defect_struct, grid_out)	Transform a unit cell locpot to be like a supercell locpot.
get_transitions(lines, x_min, x_max)	Get the "transition" points in a list of lines.
get_upper_hull(points)	Get the upper hull of a set of points in 2D.
group_defect_entries(defect_entries[, sm])	Group defect entries by their representation.
group_formation_energy_diagrams(feds[, sm])	Group formation energy diagrams by their representation.
plot_formation_energy_diagrams(...[, ...])	Plot the formation energy diagram.

Classes

DefectEntry(defect, charge_state, sc_entry, ...)	Data for completed defect supercell calculation.
FormationEnergyDiagram(defect_entries, ...)	Formation energy.
MultiFormationEnergyDiagram(...)	Container for multiple formation energy diagrams.