Chill+ Ice & Hydrate Classifier

Classify hexagonal ice, cubic ice, interfacial ice, and hydrate phases using Chill+ bond-order correlation.

Parameters

Parameter	Type	Default	Description
`cutoff`	`float`	`3.5`	O-O neighbor cutoff in angstroms used to build the bond network. Range `2.0`–`10.0`.

Output

The plugin writes two parquet files per frame.

Per-atom data in AtomisticExporter format, consumed by the VOLT viewer for 3D rendering. Atoms are grouped into buckets by their Chill+ classification (HEXAGONAL_ICE, CUBIC_ICE, INTERFACIAL_ICE, HYDRATE, INTERFACIAL_HYDRATE, OTHER). Each atom carries a structure_type code identifying its phase.

interface Atom {
    id: int;
    pos: [float, float, float];
    structure_id: int;
    structure_name: string;
    cluster_id: int;
    // 0 OTHER, 1 HEXAGONAL_ICE, 2 CUBIC_ICE,
    // 3 INTERFACIAL_ICE, 4 HYDRATE, 5 INTERFACIAL_HYDRATE
    structure_type: int64;
}

interface AtomsOutput {
    main_listing: {
        total_atoms: int;
        structure_count: int;
    };
    sub_listings: {
        structures: Array<{
            structure_id: int;
            structure_name: string;
            atom_count: int;
        }>;
    };
    export: {
        AtomisticExporter: {
            [bucketName: string]: Atom[];
        };
    };
}

Surfaced in VOLT as the Chill+ Structure exposure and exported as a .glb scene.

`{outputBase}_chill_plus.parquet`

Frame-level summary of the classification. Reports the atom count for each Chill+ phase alongside the cutoff used.

interface ChillPlusSummaryOutput {
    main_listing: {
        total_atoms: int;
        cutoff: float;
        OTHER: int;
        HEXAGONAL_ICE: int;
        CUBIC_ICE: int;
        INTERFACIAL_ICE: int;
        HYDRATE: int;
        INTERFACIAL_HYDRATE: int;
    };
}

Surfaced in VOLT as the Chill+ Summary exposure (listing-only; no 3D or chart artifact).

Chill+ Ice & Hydrate Classifier

Parameters

Output

`{outputBase}_atoms.parquet`

`{outputBase}_chill_plus.parquet`

See Also

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