H-Solubility¶

HSolubilityAnalyzer ¶

HSolubilityAnalyzer(
    calculator: BaseCalculator | None = None,
    h_solubility_transformation: HSolubilityTransformation
    | None = None,
    hydrogen_reference_energy: float = 0.0,
)

A class to evaluate H insertion energetics in BCC octahedral/tetrahedral sites.

Initializes the analyzer.

Parameters:

Name	Type	Description	Default
`calculator`	`BaseCalculator \| None`	Calculator for total-energy evaluations.	`None`
`h_solubility_transformation`	`HSolubilityTransformation \| None`	Optional transformation instance.	`None`
`hydrogen_reference_energy`	`float`	Reference energy per inserted hydrogen atom, e.g., 1/2 E(H2).	`0.0`

calculate ¶

calculate(
    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,
    is_relaxed: bool = False,
) -> dict[str, Any]

Calculates H insertion energies and the minimum solution energy.

Parameters:

Name	Type	Description	Default
`structure`	`Atoms \| Structure \| None`	Host structure to evaluate.	`None`
`composition`	`Composition \| str \| None`	Composition for optional SQS host generation.	`None`
`supercell_size`	`tuple[int, int, int]`	Supercell used for host generation.	`(1, 1, 1)`
`site_types`	`tuple[str, ...]`	Interstitial site families to evaluate.	`('octahedral', 'tetrahedral')`
`max_sites_per_type`	`int \| None`	Candidate count per site family.	`1`
`is_relaxed`	`bool`	If `True`, use single-point energies only.	`False`

Returns:

Type Description

dict[str, Any]

dict[str, Any]: Dictionary with keys: - host_energy: Relaxed host energy (eV). - hydrogen_reference_energy: Reference hydrogen energy (eV). - octahedral_insertion_energies: Insertion energies for octahedral sites (eV). - tetrahedral_insertion_energies: Insertion energies for tetrahedral sites (eV). - min_octahedral_insertion_energy: Minimum octahedral insertion energy (eV). - min_tetrahedral_insertion_energy: Minimum tetrahedral insertion energy (eV). - preferred_site_type: Site family with minimum insertion energy. - solution_energy: Minimum solution energy relative to H reference (eV).

Raises:

Type	Description
`ValueError`	If required calculator capabilities are missing or no insertion energies are produced.

h_solubility_transformation ¶

h_solubility_transformation() -> HSolubilityTransformation

Return transformation used for interstitial-structure generation.

Returns:

Type	Description
`HSolubilityTransformation`	H-solubility transformation instance.