H-Solubility Transformation¶

HSolubilityTransformation ¶

HSolubilityTransformation(
    sqs_gen: SqsGenerator | None = None,
)

Generates H-interstitial BCC structures.

The transformation can start from an explicit host structure or generate a BCC host through SqsGenerator for composition-driven workflows.

Initializes the transformation.

Parameters:

Name	Type	Description	Default
`sqs_gen`	`SqsGenerator \| None`	Optional SQS generator for composition-driven host generation.	`None`

apply_transformation ¶

apply_transformation(
    structure: Atoms | Structure | None = None,
    composition: Composition | str | None = None,
    supercell_size: tuple[int, int, int] = (1, 1, 1),
    site_types: tuple[str, ...] = (
        "octahedral",
        "tetrahedral",
    ),
    max_sites_per_type: int | None = 1,
) -> dict[str, Any]

Generates structures with H inserted into BCC octahedral/tetrahedral sites.

Parameters:

Name	Type	Description	Default
`structure`	`Atoms \| Structure \| None`	Host structure.	`None`
`composition`	`Composition \| str \| None`	Composition used with `SqsGenerator` when `structure` is omitted.	`None`
`supercell_size`	`tuple[int, int, int]`	Supercell replication for the host.	`(1, 1, 1)`
`site_types`	`tuple[str, ...]`	Site families to generate.	`('octahedral', 'tetrahedral')`
`max_sites_per_type`	`int \| None`	Maximum generated structures per site type. Use `None` to keep all generated candidates.	`1`

Returns:

Type	Description
`dict[str, Any]`	dict[str, Structure \| dict[str, list[Structure]]]: Dictionary with keys: - `host_structure`: The host structure used for interstitial insertion. - `structures`: Mapping of site type to generated host-plus-hydrogen structures.

Raises:

Type	Description
`ValueError`	If core inputs are invalid.

sqs_gen ¶

sqs_gen() -> SqsGenerator

The SqsGenerator used to generate SQS structures.

Lazily creates a SqsGenerator instance on first access.

Returns:

Name	Type	Description
`SqsGenerator`	`SqsGenerator`	The SqsGenerator instance.