Voronoi Analysis
Compute a per-atom Voronoi tessellation reporting topological coordination, atomic volume, and cavity radius.
Parameters
| Parameter | Type | Default | Description |
|---|---|---|---|
cutoff | float | 0 | Neighbor search cutoff radius. 0 requests an automatic estimate from the mean atomic volume. |
edgeThreshold | float | 0 | Minimum edge length for a face to contribute to the coordination count. |
faceThreshold | float | 0 | Minimum face area for a face to contribute to the coordination count. |
useRadii | boolean | false | Build a radical (power) Voronoi tessellation using the Radius column. |
onlySelected | boolean | false | Only tessellate atoms whose Selection column is non-zero. |
Output
The plugin writes two parquet files per frame.
{outputBase}_voronoi.parquet
Summary statistics and aggregate face-order metrics for the frame.
interface VoronoiOutput {
main_listing: {
total_atoms: int;
mean_atomic_volume: float;
mean_coordination: float;
effective_cutoff: float;
edge_threshold: float;
face_threshold: float;
use_radii: boolean;
mean_face_order: float;
max_face_order_observed: int;
polyhedra_mesh_count: int;
};
}{outputBase}_atoms.parquet
Per-atom data written by the AtomisticExporter. Atoms are bucketed by topological coordination number under group names Coordination_<n>. No crystal-structure classification is produced, so structure_id / structure_name are intentionally omitted to avoid clobbering an upstream PTM/CNA stage during the pipeline merge. Each atom entry includes the standard atomistic fields plus:
interface VoronoiAtomFields {
coordination: int;
atomic_volume: float;
cavity_radius: float;
face_indices: float[];
}cavity_radius is the largest empty sphere centred on the atom that fits inside its cell, and face_indices is the sorted vector of face orders (3, 4, 5, …) of the cell's valid Voronoi faces. Surfaced in VOLT as the Voronoi Model exposure and exported as a .glb scene.
See Also
- Coordination Analysis — neighbor counts within a fixed cutoff and the radial distribution function
- Wigner-Seitz Defect Analysis — cell-based occupancy for vacancy and interstitial detection
- Polyhedral Template Matching — local crystal structure classification