Segments crystalline grains from local PTM structure, merging regions with similar orientations.
vpm install @voltlabs/grain-segmentationgrain-segmentation <input_dump> [output_base] [options]| Argument | Required | Default | Description |
|---|---|---|---|
<input_dump> |
yes | — | Input LAMMPS dump. |
[output_base] |
no | derived from input | Base path for output files. |
--rmsd <float> |
no | 0.1 |
RMSD threshold for PTM. |
--minGrainAtomCount <int> |
no | 100 |
Minimum atoms per grain. |
--adoptOrphanAtoms <true|false> |
no | true |
Adopt orphan atoms into neighboring grains. |
--handleCoherentInterfaces <true|false> |
no | true |
Handle coherent interfaces specially. |
--mergeAlgorithm <name> |
no | GraphClusteringAutomatic |
Merge algorithm: GraphClusteringAutomatic, GraphClusteringManual, or MinimumSpanningTree. |
--mergingThreshold <float> |
no | 0 |
Merge threshold (used by Manual/MST modes). |
--outputBonds |
no | false |
Export neighbor bonds. |
--threads <int> |
no | auto | Max worker threads. |
| Output file | Exposure | Exporter → artifact |
|---|---|---|
{output_base}_grains.parquet |
Grain Segmentation | — (listing-only) |
{output_base}_atoms.parquet |
Grain Model | AtomisticExporter → glb |
Full input contract and examples: https://docs.voltcloud.dev/docs/plugins/grain-segmentation