Bain Path¶

BainPathAnalyzer ¶

BainPathAnalyzer(
    calculator: BaseCalculator | None = None,
    bain_transformation: BainDisplacementTransformation
    | None = None,
)

A class used to analyze the Bain transformation path for a given structure.

Applies a Bain transformation to an undeformed structure and calculates the potential energy at each c/a ratio along the transformation path.

Initializes the BainPathAnalyzer object.

Parameters:

Name	Type	Description	Default
`calculator`	`BaseCalculator \| None`	The calculator object used to compute potential energies.	`None`
`bain_transformation`	`BainDisplacementTransformation \| None`	The transformation object used to apply Bain displacements. If not provided, a new instance is initialized.	`None`

calculate ¶

calculate(
    structure: Structure | Atoms, is_relaxed: bool = False
) -> dict[str, list]

Calculates the potential energies along the Bain Path for the given undeformed structure.

Applies the Bain transformation to the input structure to generate deformed structures at a series of c/a ratios, then evaluates the potential energy of each with the provided calculator.

Parameters:

Name	Type	Description	Default
`structure`	`Structure \| Atoms`	The undeformed structure to be transformed and analyzed.	required
`is_relaxed`	`bool`	Whether the input structure is already relaxed. Defaults to False.	`False`

Returns:

Type	Description
`dict[str, list]`	dict[str, list]: Dictionary with keys: - `c_a_list`: c/a ratios for each deformed structure. - `energy_list`: Potential energy for each deformed structure.

Raises:

Type	Description
`ValueError`	If the calculator object does not have the 'energy' property implemented.

bain_transformation ¶

bain_transformation() -> BainDisplacementTransformation

Returns the Bain displacement transformation object used to apply Bain displacements.

Returns:

Name	Type	Description
`BainDisplacementTransformation`	`BainDisplacementTransformation`	The transformation object used for Bain displacements.