• Corpus ID: 235658358

Point Group Analysis in Particle Simulation Data

  title={Point Group Analysis in Particle Simulation Data},
  author={Michael Engel},
  • M. Engel
  • Published 28 June 2021
  • Materials Science
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data complicates the comparison of simulation outcomes to experiment and the discovery of new materials. Algorithms are sought that not only classify local structure but also analyze the type and degree of crystallographic order. Here, we develop an algorithm that… 

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