class matlantis_features.features.phonon.qha_gibbs_free_energy.PostPhononQHAGibbsFeatureResult(force_constant_list: List[ForceConstantFeatureResult], unit_cell_atoms: List[MatlantisAtoms], kpts: List[int], temperatures: List[float], pressures: List[float], thermochemistry: List[PostPhononThermochemistryFeatureResult], equilibrium_volume: ndarray, helmholtz_free_energy: ndarray, gibbs_free_energy: ndarray)#

Bases: object

A dataclass for result of PostPhononQHAGibbsFeatureResult.

Methods

__init__(force_constant_list, …)

plot([plt_name])

Plots all calculation results from QHA.

plot_3d()

Plots the surface of Gibbs free energy G(T, P).
__init__(force_constant_list: List[ForceConstantFeatureResult], unit_cell_atoms: List[MatlantisAtoms], kpts: List[int], temperatures: List[float], pressures: List[float], thermochemistry: List[PostPhononThermochemistryFeatureResult], equilibrium_volume: ndarray, helmholtz_free_energy: ndarray, gibbs_free_energy: ndarray) → None#
plot(plt_name: Optional[str] = None) → Figure#

Plots all calculation results from QHA.

Parameters

plt_name (str or None, optional) – The file name to which the plot of Gibbs free
energy will be saved. Supported formats include ‘png’ ‘jpg’ ‘jpeg’ ‘webp’
‘svg’ and ‘pdf’. If ‘None’ is provided, the figure will not be saved.
Defaults to None.

Returns

The plot of Gibbs free energy as a plotly.graph_objects.Figure instance.

Return type

go.Figure

plot_3d() → Figure#

Plots the surface of Gibbs free energy G(T, P).

Returns

The plot of Gibbs free energy as a plotly.graph_objects.Figure instance.

Return type

go.Figure

Attributes

force_constant_list: List[ForceConstantFeatureResult]#
unit_cell_atoms: List[MatlantisAtoms]#
kpts: List[int]#
temperatures: List[float]#
pressures: List[float]#
thermochemistry: List[PostPhononThermochemistryFeatureResult]#
equilibrium_volume: ndarray#
helmholtz_free_energy: ndarray#
gibbs_free_energy: ndarray#