Cluster Analysis

Groups atoms into clusters by distance (cutoff) and optionally computes centers of mass and radius of gyration.

Install

vpm install @voltlabs/cluster-analysis

CLI

cluster-analysis <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.
--cutoff <float>	no	3.2	Cutoff radius for neighbor search.
--sort_by_size	no	true	Sort clusters by descending size.
--unwrap	no	false	Unwrap coordinates inside each cluster.
--centers_of_mass	no	false	Compute cluster centers of mass.
--radius_of_gyration	no	false	Compute radii and tensors of gyration.
--threads <int>	no	auto	Maximum worker threads.

Exports

Output file	Exposure	Exporter → artifact
{output_base}_cluster_analysis.parquet	Cluster Analysis	— (listing-only)
{output_base}_atoms.parquet	Cluster Model	AtomisticExporter → glb

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Full input contract and examples: https://docs.voltcloud.dev/docs/plugins/cluster-analysis