# {py:mod}`airsspy.volume_minsep`

```{py:module} airsspy.volume_minsep
```

```{autodoc2-docstring} airsspy.volume_minsep
:allowtitles:
```

## Module Contents

### Classes

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`EstimateSource <airsspy.volume_minsep.EstimateSource>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.EstimateSource
    :summary:
    ```
* - {py:obj}`VolumeMinsepEstimate <airsspy.volume_minsep.VolumeMinsepEstimate>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate
    :summary:
    ```
````

### Functions

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`normalize_formula <airsspy.volume_minsep.normalize_formula>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.normalize_formula
    :summary:
    ```
* - {py:obj}`required_pair_keys <airsspy.volume_minsep.required_pair_keys>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.required_pair_keys
    :summary:
    ```
* - {py:obj}`load_volume_minsep_dataset_index <airsspy.volume_minsep.load_volume_minsep_dataset_index>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.load_volume_minsep_dataset_index
    :summary:
    ```
* - {py:obj}`volume_minsep_estimate_from_exact_record <airsspy.volume_minsep.volume_minsep_estimate_from_exact_record>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.volume_minsep_estimate_from_exact_record
    :summary:
    ```
* - {py:obj}`lookup_exact_volume_minsep_estimate <airsspy.volume_minsep.lookup_exact_volume_minsep_estimate>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.lookup_exact_volume_minsep_estimate
    :summary:
    ```
* - {py:obj}`volume_minsep_estimate_from_prediction <airsspy.volume_minsep.volume_minsep_estimate_from_prediction>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.volume_minsep_estimate_from_prediction
    :summary:
    ```
* - {py:obj}`predict_baseline_volume_minsep_estimate <airsspy.volume_minsep.predict_baseline_volume_minsep_estimate>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.predict_baseline_volume_minsep_estimate
    :summary:
    ```
* - {py:obj}`reference_volume_minsep_estimate <airsspy.volume_minsep.reference_volume_minsep_estimate>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.reference_volume_minsep_estimate
    :summary:
    ```
* - {py:obj}`resolve_nform <airsspy.volume_minsep.resolve_nform>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.resolve_nform
    :summary:
    ```
* - {py:obj}`apply_minsep_headroom <airsspy.volume_minsep.apply_minsep_headroom>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.apply_minsep_headroom
    :summary:
    ```
* - {py:obj}`build_seed_text_from_estimate <airsspy.volume_minsep.build_seed_text_from_estimate>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.build_seed_text_from_estimate
    :summary:
    ```
* - {py:obj}`validate_estimate_options <airsspy.volume_minsep.validate_estimate_options>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.validate_estimate_options
    :summary:
    ```
````

### Data

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`DEFAULT_VOLUME_SCALE <airsspy.volume_minsep.DEFAULT_VOLUME_SCALE>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_VOLUME_SCALE
    :summary:
    ```
* - {py:obj}`DEFAULT_MINSEP_SCALE_LOW <airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_LOW>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_LOW
    :summary:
    ```
* - {py:obj}`DEFAULT_MINSEP_SCALE_HIGH <airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_HIGH>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_HIGH
    :summary:
    ```
* - {py:obj}`DEFAULT_MINSEP_DECIMALS <airsspy.volume_minsep.DEFAULT_MINSEP_DECIMALS>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_MINSEP_DECIMALS
    :summary:
    ```
* - {py:obj}`DEFAULT_BASELINE_MINSEP_RANGE <airsspy.volume_minsep.DEFAULT_BASELINE_MINSEP_RANGE>`
  - ```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_BASELINE_MINSEP_RANGE
    :summary:
    ```
````

### API

````{py:data} DEFAULT_VOLUME_SCALE
:canonical: airsspy.volume_minsep.DEFAULT_VOLUME_SCALE
:value: >
   1.1

```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_VOLUME_SCALE
```

````

````{py:data} DEFAULT_MINSEP_SCALE_LOW
:canonical: airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_LOW
:value: >
   0.9

```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_LOW
```

````

````{py:data} DEFAULT_MINSEP_SCALE_HIGH
:canonical: airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_HIGH
:value: >
   1.1

```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_MINSEP_SCALE_HIGH
```

````

````{py:data} DEFAULT_MINSEP_DECIMALS
:canonical: airsspy.volume_minsep.DEFAULT_MINSEP_DECIMALS
:value: >
   2

```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_MINSEP_DECIMALS
```

````

````{py:data} DEFAULT_BASELINE_MINSEP_RANGE
:canonical: airsspy.volume_minsep.DEFAULT_BASELINE_MINSEP_RANGE
:value: >
   (0.5, 1.0)

```{autodoc2-docstring} airsspy.volume_minsep.DEFAULT_BASELINE_MINSEP_RANGE
```

````

`````{py:class} EstimateSource
:canonical: airsspy.volume_minsep.EstimateSource

```{autodoc2-docstring} airsspy.volume_minsep.EstimateSource
```

````{py:attribute} method
:canonical: airsspy.volume_minsep.EstimateSource.method
:type: str
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.EstimateSource.method
```

````

````{py:attribute} n_observations
:canonical: airsspy.volume_minsep.EstimateSource.n_observations
:type: int
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.EstimateSource.n_observations
```

````

`````

`````{py:class} VolumeMinsepEstimate
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate
```

````{py:attribute} input_formula
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.input_formula
:type: str
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.input_formula
```

````

````{py:attribute} reduced_formula
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.reduced_formula
:type: str
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.reduced_formula
```

````

````{py:attribute} composition
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.composition
:type: dict[str, float]
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.composition
```

````

````{py:attribute} atoms_per_formula_unit
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.atoms_per_formula_unit
:type: float
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.atoms_per_formula_unit
```

````

````{py:attribute} volume_per_atom
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.volume_per_atom
:type: float
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.volume_per_atom
```

````

````{py:attribute} total_volume
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.total_volume
:type: float
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.total_volume
```

````

````{py:attribute} canonical_minsep
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.canonical_minsep
:type: dict[str, float]
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.canonical_minsep
```

````

````{py:attribute} volume_source
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.volume_source
:type: airsspy.volume_minsep.EstimateSource
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.volume_source
```

````

````{py:attribute} minsep_sources
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.minsep_sources
:type: dict[str, airsspy.volume_minsep.EstimateSource]
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.minsep_sources
```

````

````{py:attribute} formula_match_count
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.formula_match_count
:type: int
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.formula_match_count
```

````

````{py:attribute} material_id
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.material_id
:type: str | None
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.material_id
```

````

````{py:attribute} energy_above_hull
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.energy_above_hull
:type: float | None
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.energy_above_hull
```

````

````{py:attribute} predictor_type
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.predictor_type
:type: str | None
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.predictor_type
```

````

````{py:attribute} model_artifact
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.model_artifact
:type: str | None
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.model_artifact
```

````

````{py:attribute} model_metrics
:canonical: airsspy.volume_minsep.VolumeMinsepEstimate.model_metrics
:type: dict | None
:value: >
   None

```{autodoc2-docstring} airsspy.volume_minsep.VolumeMinsepEstimate.model_metrics
```

````

`````

````{py:function} normalize_formula(formula: str) -> str
:canonical: airsspy.volume_minsep.normalize_formula

```{autodoc2-docstring} airsspy.volume_minsep.normalize_formula
```
````

````{py:function} required_pair_keys(formula: str) -> list[str]
:canonical: airsspy.volume_minsep.required_pair_keys

```{autodoc2-docstring} airsspy.volume_minsep.required_pair_keys
```
````

````{py:function} load_volume_minsep_dataset_index(dataset_path: str | pathlib.Path) -> dict[str, dict]
:canonical: airsspy.volume_minsep.load_volume_minsep_dataset_index

```{autodoc2-docstring} airsspy.volume_minsep.load_volume_minsep_dataset_index
```
````

````{py:function} volume_minsep_estimate_from_exact_record(*, formula: str, record: dict) -> airsspy.volume_minsep.VolumeMinsepEstimate
:canonical: airsspy.volume_minsep.volume_minsep_estimate_from_exact_record

```{autodoc2-docstring} airsspy.volume_minsep.volume_minsep_estimate_from_exact_record
```
````

````{py:function} lookup_exact_volume_minsep_estimate(*, formula: str, dataset_path: str | pathlib.Path) -> airsspy.volume_minsep.VolumeMinsepEstimate
:canonical: airsspy.volume_minsep.lookup_exact_volume_minsep_estimate

```{autodoc2-docstring} airsspy.volume_minsep.lookup_exact_volume_minsep_estimate
```
````

````{py:function} volume_minsep_estimate_from_prediction(*, formula: str, prediction: dict) -> airsspy.volume_minsep.VolumeMinsepEstimate
:canonical: airsspy.volume_minsep.volume_minsep_estimate_from_prediction

```{autodoc2-docstring} airsspy.volume_minsep.volume_minsep_estimate_from_prediction
```
````

````{py:function} predict_baseline_volume_minsep_estimate(*, formula: str, bundle_path: str | pathlib.Path) -> airsspy.volume_minsep.VolumeMinsepEstimate
:canonical: airsspy.volume_minsep.predict_baseline_volume_minsep_estimate

```{autodoc2-docstring} airsspy.volume_minsep.predict_baseline_volume_minsep_estimate
```
````

````{py:function} reference_volume_minsep_estimate(*, formula: str, references: collections.abc.Sequence[ase.Atoms]) -> airsspy.volume_minsep.VolumeMinsepEstimate
:canonical: airsspy.volume_minsep.reference_volume_minsep_estimate

```{autodoc2-docstring} airsspy.volume_minsep.reference_volume_minsep_estimate
```
````

````{py:function} resolve_nform(*, atoms_per_formula_unit: float, max_atoms: int, max_nform: int = 8, nform_override: str | None = None) -> str | dict[str, list[int]]
:canonical: airsspy.volume_minsep.resolve_nform

```{autodoc2-docstring} airsspy.volume_minsep.resolve_nform
```
````

````{py:function} 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]]
:canonical: airsspy.volume_minsep.apply_minsep_headroom

```{autodoc2-docstring} airsspy.volume_minsep.apply_minsep_headroom
```
````

````{py:function} 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
:canonical: airsspy.volume_minsep.build_seed_text_from_estimate

```{autodoc2-docstring} airsspy.volume_minsep.build_seed_text_from_estimate
```
````

````{py:function} validate_estimate_options(*, volume_scale: float, minsep_scale_low: float, minsep_scale_high: float, max_atoms: int, max_nform: int) -> None
:canonical: airsspy.volume_minsep.validate_estimate_options

```{autodoc2-docstring} airsspy.volume_minsep.validate_estimate_options
```
````