Robust structural identification via polyhedral template matching

Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common Neighbour Analysis, rely on interatomic distances (or thresholds thereof) to classify atomic structure. As a consequence they are sensitive to strain and thermal displacements, and preprocessing such as quenching or temporal averaging of the atomic positions is necessary to provide reliable identifications. We propose a new method, Polyhedral Template Matching (PTM), which classifies structures according to the topology of the local atomic environment, without any ambiguity in…

• NR
  National Research Foundation
• DG
  Danmarks Grundforskningsfond

  Award: DNRF54