Data-mined similarity function between material compositions
Name
Yang-2013-Data-mined similarity function.pdf
Size
1.91 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Yang, Lusann
Ceder, Gerbrand
Date Issued
December 2013
Journal
Physical Review B
Publisher
American Physical Society
Citation
Yang, Lusann, and Gerbrand Ceder. “Data-Mined Similarity Function Between Material Compositions.” Phys. Rev. B 88, no. 22 (December 2013). © 2013 American Physical Society
Version
Final published version
Abstract
A new method for assessing the similarity of material compositions is described. A similarity measure is important for the classification and clustering of compositions. The similarity of the material compositions is calculated utilizing a data-mined ionic substitutional similarity based upon the probability with which two ions will substitute for each other within the same structure prototype. The method is validated via the prediction of crystal structure prototypes for oxides from the Inorganic Crystal Structure Database, selecting the correct prototype from a list of known prototypes within five guesses 75% of the time. It performs particularly well on the quaternary oxides, selecting the correct prototype from a list of known prototypes on the first guess 65% of the time.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.88.224107
