Polyhedral Template Matching

Runs PTM, exports the per-atom structure type, and generates the cluster-graph artifacts consumed by OpenDXA.

Install

vpm install @voltlabs/polyhedral-template-matching

CLI

polyhedral-template-matching <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.
--crystal_structure <type>	no	FCC	Input crystal structure: SC, FCC, HCP, BCC, CUBIC_DIAMOND, HEX_DIAMOND.
--rmsd <float>	no	0.1	RMSD threshold for PTM (min 0).
--dissolve_small_clusters	no	false	Mark small clusters as OTHER after clustering.

Exports

Output file	Exposure	Exporter → artifact
{output_base}_atoms.parquet	Structure Identification	AtomisticExporter → glb
{output_base}_atoms.parquet	Structure Counts Chart	ChartExporter → chart-png
{output_base}_ptm_analysis.parquet	PTM Analysis	—
{output_base}_clusters.table	Clusters Table	—
{output_base}_cluster_transitions.table	Clusters Transitions	—
{output_base}_atoms.parquet	Per Atom Properties	—
{output_base}_neighbor_lattice.parquet	Neighbor Lattice	—

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Full input contract and examples: https://docs.voltcloud.dev/docs/plugins/polyhedral-template-matching