Voronoi-based similarity distances between arbitrary crystal lattices

25 Feb 2020 Mosca Marco Michele Kurlin Dr. Vitaliy

This paper develops a new continuous approach to a similarity between periodic lattices of ideal crystals. Quantifying a similarity between crystal structures is needed to substantially speed up the Crystal Structure Prediction, because the prediction of many target properties of crystal structures is computationally slow and is essentially repeated for many nearly identical simulated structures... (read more)

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  • COMPUTATIONAL GEOMETRY
  • COMPUTATIONAL PHYSICS