# Difference between revisions of "Structure Similarity"

(→Examples) |
(→Examples) |
||

Line 33: | Line 33: | ||

== Examples == | == Examples == | ||

− | * Diamond ([https://materialsproject.org/mp-66 mp-66]) vs. GaAs ([https://materialsproject.org/mp-2534 mp-2534]) <math>\rightarrow</math> ''d'' = 0 | + | * Diamond ([https://materialsproject.org/materials/mp-66 mp-66]) vs. GaAs ([https://materialsproject.org/materials/mp-2534 mp-2534]) <math>\rightarrow</math> ''d'' = 0 |

− | * Diamond ([https://materialsproject.org/mp-66 mp-66]) vs. Rocksalt ([https://materialsproject.org/mp-22862 mp-22862]) <math>\rightarrow</math> ''d'' = 1.4 | + | * Diamond ([https://materialsproject.org/materials/mp-66 mp-66]) vs. Rocksalt ([https://materialsproject.org/materials/mp-22862 mp-22862]) <math>\rightarrow</math> ''d'' = 1.4 |

− | * Diamond ([https://materialsproject.org/mp-66 mp-66]) vs. Perfect CaTO<sub>3</sub> Perovskite ([https://materialsproject.org/mp-5827 mp-5827]) <math>\rightarrow</math> ''d'' = 1.4 | + | * Diamond ([https://materialsproject.org/materials/mp-66 mp-66]) vs. Perfect CaTO<sub>3</sub> Perovskite ([https://materialsproject.org/materials/mp-5827 mp-5827]) <math>\rightarrow</math> ''d'' = 1.4 |

− | * Rocksalt ([https://materialsproject.org/mp-22862 mp-22862]) vs. Perfect CaTO<sub>3</sub> Perovskite ([https://materialsproject.org/mp-5827 mp-5827]) <math>\rightarrow</math> ''d'' = 1.1 | + | * Rocksalt ([https://materialsproject.org/materials/mp-22862 mp-22862]) vs. Perfect CaTO<sub>3</sub> Perovskite ([https://materialsproject.org/materials/mp-5827 mp-5827]) <math>\rightarrow</math> ''d'' = 1.1 |

== References == | == References == |

## Revision as of 23:59, 7 March 2018

## Contents

## Introduction

The similarity between two structures *i* and *j* is assessed on the basis of local coordination information from all sites in the two structures. ^{[1]} ^{[2]}

## Site Fingerprints

The similarity calculation begins with computing a crystal site fingerprint, **v**^{site}, 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)):

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

## Structure Fingerprints

The fingerprints from sites in a given structure are subsequently statistically processed to yield the minimum, maximum, mean, and standard deviation of each coordination percentage. The resultant ordered vector defines a structure fingerprint, **v**^{struct}:

## Structure Distance

Finally, structure similarity is determined by the distance, *d*, between two structure fingerprints **v**_{i}^{struct} and **v**_{j}^{struct}:

A small distance value indicates high similarity between two structures, whereas a large distance (around 1) suggests that the structures are very dissimilar. Note that the structure fingerprint vectors are normalized before calculating the distance measure.

## Examples

## References

- ↑ N. E. R. Zimmermann, A. Jain, in preparation (2018)
- ↑ N. E. R. Zimmermann, M. K. Horton, A. Jain, M. Haranczyk, Front. Mater., 4, 34, (2017)

## Authors

Nils Zimmermann, Donny Winston