Voronoi‐Based Similarity Distances between Arbitrary Crystal Lattices
Abstract
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. The proposed distances between arbitrary periodic...
Paper Details
Title
Voronoi‐Based Similarity Distances between Arbitrary Crystal Lattices
Published Date
Feb 25, 2020
Volume
55
Issue
5
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