CommonNeighborAnalysis

CommonNeighborAnalysis classifies atoms by local crystal environment and exports the reconstructed state consumed by DXA-compatible downstream tools.

One-Command Install

curl -sSL https://raw.githubusercontent.com/VoltLabs-Research/CoreToolkit/main/scripts/install-plugin.sh | bash -s -- CommonNeighborAnalysis

CLI

Usage:

common-neighbor-analysis <lammps_file> [output_base] [options]

Arguments

Argument	Required	Description	Default
<lammps_file>	Yes	Input LAMMPS dump file.
[output_base]	No	Base path for output files.	derived from input
--crystalStructure <type>	No	Input crystal structure: FCC, BCC, HCP, CUBIC_DIAMOND, HEX_DIAMOND.	FCC
--dissolveSmallClusters	No	Mark small clusters as OTHER after clustering.	false
--help	No	Print CLI help.