Materials cartography: Representing and mining materials space using structural and electronic fingerprints

Published

Journal Article

© 2014 American Chemical Society. As the proliferation of high-throughput approaches in materials science is increasing the wealth of data in the field, the gap between accumulated-information and derived-knowledge widens. We address the issue of scientific discovery in materials databases by introducing novel analytical approaches based on structural and electronic materials fingerprints. The framework is employed to (i) query large databases of materials using similarity concepts, (ii) map the connectivity of materials space (i.e., as a materials cartograms) for rapidly identifying regions with unique organizations/properties, and (iii) develop predictive Quantitative Materials Structure-Property Relationship models for guiding materials design. In this study, we test these fingerprints by seeking target material properties. As a quantitative example, we model the critical temperatures of known superconductors. Our novel materials fingerprinting and materials cartography approaches contribute to the emerging field of materials informatics by enabling effective computational tools to analyze, visualize, model, and design new materials.

Full Text

Duke Authors

Cited Authors

  • Isayev, O; Fourches, D; Muratov, EN; Oses, C; Rasch, K; Tropsha, A; Curtarolo, S

Published Date

  • February 10, 2015

Published In

Volume / Issue

  • 27 / 3

Start / End Page

  • 735 - 743

Electronic International Standard Serial Number (EISSN)

  • 1520-5002

International Standard Serial Number (ISSN)

  • 0897-4756

Digital Object Identifier (DOI)

  • 10.1021/cm503507h

Citation Source

  • Scopus