Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints
Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints
复制标题
DOI：
10.1021/cm503507h
复制
发表时间：
2015-02-10
影响因子：
8.6
通讯作者：
Curtarolo, Stefano
中科院分区：
文献类型：
--
作者：
Isayev, Olexandr;Fourches, Denis;Curtarolo, Stefano
随着材料科学中高通量方法的扩散，该领域的数据财富不断增加，积累的信息和衍生知识之间的差距越来越大。我们通过引入基于结构和电子材料指纹的新分析方法来解决材料数据库中的科学发现问题。该框架用于（i）使用相似性概念查询大型材料数据库，（ii）映射材料空间的连通性（即，作为一个材料的地图），快速识别区域独特的组织/属性，和（iii）开发预测定量材料StructureProperty Relationship模型，指导材料设计。在这项研究中，我们通过寻找目标材料属性来测试这些指纹。作为一个定量的例子，我们模型的临界温度已知的超导体。我们的新型材料指纹识别和材料制图方法通过使有效的计算工具能够分析，可视化，建模和设计新材料，为新兴的材料信息学领域做出了贡献。
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 StructureProperty 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.