Difference between revisions of "Structure Similarity"

From Wiki
Jump to: navigation, search
(Overview)
Line 1: Line 1:
== Overview ==
+
The similarity between two structures ''i'' and ''j'' is assessed on the basis of local coordination information from all sites in the two structures.
  
TBD
+
== Site Fingerprints ==
  
== Calculation of Distance Similarity Metric ==
+
The similarity calculation begins with computing a crystal site fingerprint, '''v'''<sup>site</sup>, for each site in the two structures.  The fingerprint is a 12-dimensional vector in which an element at position ''k'' (e.g., 4) provides the percentage of how much the given site should be considered ''k''-fold coordinated (i.e., ''w''(CN=4)):
  
...
+
<math>\mathbf{v}^\mathrm{site} = [w(\mathrm{CN}=1), w(\mathrm{CN}=2), w(\mathrm{CN}=3), \dots, w(\mathrm{CN}=12)]^\mathrm{T}</math>
 +
 
 +
So, we are testing the coordination percentages up to 12-fold coordination.
  
 
== References ==
 
== References ==

Revision as of 23:05, 7 March 2018

The similarity between two structures i and j is assessed on the basis of local coordination information from all sites in the two structures.

Site Fingerprints

The similarity calculation begins with computing a crystal site fingerprint, vsite, for each site in the two structures. The fingerprint is a 12-dimensional vector in which an element at position k (e.g., 4) provides the percentage of how much the given site should be considered k-fold coordinated (i.e., w(CN=4)):

\mathbf{v}^\mathrm{site} = [w(\mathrm{CN}=1), w(\mathrm{CN}=2), w(\mathrm{CN}=3), \dots, w(\mathrm{CN}=12)]^\mathrm{T}

So, we are testing the coordination percentages up to 12-fold coordination.

References


Authors

  1. Nils Zimmermann
  2. Donny Winston