`airsspy.volume_minsep`#

Volume/minsep estimates and buildcell seed helpers.

Module Contents#

Classes#

`EstimateSource`	Provenance for an estimated value.
`VolumeMinsepEstimate`	Formula-level volume and minsep estimate.

Functions#

`normalize_formula`	Return pymatgen’s reduced formula for formula.
`required_pair_keys`	Return canonical pair keys required by a formula.
`load_volume_minsep_dataset_index`	Load a one-row-per-formula curated dataset index.
`volume_minsep_estimate_from_exact_record`	Build an estimate from one curated dataset record.
`lookup_exact_volume_minsep_estimate`	Look up an exact curated dataset estimate for formula.
`volume_minsep_estimate_from_prediction`	Convert a baseline prediction payload into an estimate.
`predict_baseline_volume_minsep_estimate`	Predict an estimate using a baseline bundle.
`reference_volume_minsep_estimate`	Build an estimate from reference ASE structures.
`resolve_nform`	Resolve the buildcell `#NFORM` value from atom budget constraints.
`apply_minsep_headroom`	Convert canonical minsep values into buildcell ranges.
`build_seed_text_from_estimate`	Inject formula, volume, minsep, and nform directives into seed text.
`validate_estimate_options`	Validate common CLI estimate options.

Data#

`DEFAULT_VOLUME_SCALE`
`DEFAULT_MINSEP_SCALE_LOW`
`DEFAULT_MINSEP_SCALE_HIGH`
`DEFAULT_MINSEP_DECIMALS`
`DEFAULT_BASELINE_MINSEP_RANGE`

API#

airsspy.volume_minsep.DEFAULT_VOLUME_SCALE#: 1.1

airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_LOW#: 0.9

airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_HIGH#: 1.1

airsspy.volume_minsep.DEFAULT_MINSEP_DECIMALS#: 2

airsspy.volume_minsep.DEFAULT_BASELINE_MINSEP_RANGE#: (0.5, 1.0)

class airsspy.volume_minsep.EstimateSource[source]#

Provenance for an estimated value.

method: str#: None

n_observations: int#: None

class airsspy.volume_minsep.VolumeMinsepEstimate[source]#

Formula-level volume and minsep estimate.

input_formula: str#: None

reduced_formula: str#: None

composition: dict[str, float]#: None

atoms_per_formula_unit: float#: None

volume_per_atom: float#: None

total_volume: float#: None

canonical_minsep: dict[str, float]#: None

volume_source: airsspy.volume_minsep.EstimateSource#: None

minsep_sources: dict[str, airsspy.volume_minsep.EstimateSource]#: None

formula_match_count: int#: None

material_id: str | None#: None

energy_above_hull: float | None#: None

predictor_type: str | None#: None

model_artifact: str | None#: None

model_metrics: dict | None#: None

airsspy.volume_minsep.normalize_formula(formula: str) → str[source]#: Return pymatgen’s reduced formula for formula.

airsspy.volume_minsep.required_pair_keys(formula: str) → list[str][source]#: Return canonical pair keys required by a formula.

airsspy.volume_minsep.load_volume_minsep_dataset_index(dataset_path: str | pathlib.Path) → dict[str, dict][source]#: Load a one-row-per-formula curated dataset index.

airsspy.volume_minsep.volume_minsep_estimate_from_exact_record(*, formula: str, record: dict) → airsspy.volume_minsep.VolumeMinsepEstimate[source]#: Build an estimate from one curated dataset record.

airsspy.volume_minsep.lookup_exact_volume_minsep_estimate(*, formula: str, dataset_path: str | pathlib.Path) → airsspy.volume_minsep.VolumeMinsepEstimate[source]#: Look up an exact curated dataset estimate for formula.

airsspy.volume_minsep.volume_minsep_estimate_from_prediction(*, formula: str, prediction: dict) → airsspy.volume_minsep.VolumeMinsepEstimate[source]#: Convert a baseline prediction payload into an estimate.

airsspy.volume_minsep.predict_baseline_volume_minsep_estimate(*, formula: str, bundle_path: str | pathlib.Path) → airsspy.volume_minsep.VolumeMinsepEstimate[source]#: Predict an estimate using a baseline bundle.

airsspy.volume_minsep.reference_volume_minsep_estimate(*, formula: str, references: collections.abc.Sequence[ase.Atoms]) → airsspy.volume_minsep.VolumeMinsepEstimate[source]#: Build an estimate from reference ASE structures.

airsspy.volume_minsep.resolve_nform(*, atoms_per_formula_unit: float, max_atoms: int, max_nform: int = 8, nform_override: str | None = None) → str | dict[str, list[int]][source]#: Resolve the buildcell #NFORM value from atom budget constraints.

airsspy.volume_minsep.apply_minsep_headroom(canonical_minsep: dict[str, float], *, low_scale: float = DEFAULT_MINSEP_SCALE_LOW, high_scale: float = DEFAULT_MINSEP_SCALE_HIGH, digits: int = DEFAULT_MINSEP_DECIMALS) → dict[str, tuple[float, float]][source]#: Convert canonical minsep values into buildcell ranges.

airsspy.volume_minsep.build_seed_text_from_estimate(seed_text: str, *, estimate: airsspy.volume_minsep.VolumeMinsepEstimate, volume_scale: float = DEFAULT_VOLUME_SCALE, minsep_scale_low: float = DEFAULT_MINSEP_SCALE_LOW, minsep_scale_high: float = DEFAULT_MINSEP_SCALE_HIGH, nform: str | dict[str, list[int]] = '1-2') → str[source]#: Inject formula, volume, minsep, and nform directives into seed text.

airsspy.volume_minsep.validate_estimate_options(*, volume_scale: float, minsep_scale_low: float, minsep_scale_high: float, max_atoms: int, max_nform: int) → None[source]#: Validate common CLI estimate options.