Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

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• 作者：Olexandr Isayev ; Denis Fourches ; Eugene N. Muratov ; Corey Oses ; Kevin Rasch ; Alexander Tropsha ; Stefano Curtarolo
• 刊名：Chemistry of Materials
• 出版年：2015
• 出版时间：February 10, 2015
• 年：2015
• 卷：27
• 期：3
• 页码：735-743
• 全文大小：591K
• ISSN：1520-5002

文摘

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鈥揚roperty 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.