class matlantis_features.features.phonon.thermo.PostPhononThermochemistryFeatureResult(kpts: List[int], num_modes: int, num_effective_modes: int, include_lattice_energy: bool, temperature: Dict[str, List[float]], entropy: Dict[str, List[float]], specific_heat: Dict[str, List[float]], internal_energy: Dict[str, List[float]], helmholtz_free_energy: Dict[str, List[float]])#

Bases: object

A dataclass for result of PostPhononThermochemistryFeature.

Methods

__init__(kpts, num_modes, …)

plot([plt_name])

Plots the thermochemistry calculation result from phonon.

to_dataframe([csv_name])

Converts the thermochemical properties to pandas.DataFrame.
__init__(kpts: List[int], num_modes: int, num_effective_modes: int, include_lattice_energy: bool, temperature: Dict[str, List[float]], entropy: Dict[str, List[float]], specific_heat: Dict[str, List[float]], internal_energy: Dict[str, List[float]], helmholtz_free_energy: Dict[str, List[float]]) → None#
plot(plt_name: Optional[str] = None) → Figure#

Plots the thermochemistry calculation result from phonon.

Parameters

plt_name (str or None, optional) – The file name to which the plot of thermochemistry
properties 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 thermochemical properties as a plotly.graph_objects.Figure instance.

Return type

go.Figure

to_dataframe(csv_name: Optional[str] = None) → DataFrame#

Converts the thermochemical properties to pandas.DataFrame.

Parameters

csv_name (str or None, optional) – The csv file path to which the dataframe will be
saved. If ‘None’ is provided, the dataframe will not be saved. Defaults to None.

Returns

The pandas.DataFrame which contains temperature, specific_heat, entropy,
internal_energy and helmholtz_free_energy,

Return type

pd.DataFrame

Attributes

dict#

Dictionary representation of the PostPhononThermochemistryFeatureResult.

Returns

Thermochemistry properties in dictionary format.

Return type

dict[str, Any]

kpts: List[int]#
num_modes: int#
num_effective_modes: int#
include_lattice_energy: bool#
temperature: Dict[str, List[float]]#
entropy: Dict[str, List[float]]#
specific_heat: Dict[str, List[float]]#
internal_energy: Dict[str, List[float]]#
helmholtz_free_energy: Dict[str, List[float]]#