Materials databases for the computational materials scientist

作     者：Marcel H.F. Sluiter Darko Simonovic Emre S. Tasci 

作者机构：Materials Science and Engineering 3ME Delft University of Technology Materials innovation institute M2i Física de la Materia Condensada Universidad del Pais Vasco 

出 版 物：《International Journal of Minerals,Metallurgy and Materials》 (矿物冶金与材料学报（英文版）)

年 卷 期：2011年第18卷第3期

页      面：303-308页

核心收录：

学科分类：12[管理学] 1201[管理学-管理科学与工程(可授管理学、工学学位)] 0709[理学-地质学] 0819[工学-矿业工程] 0806[工学-冶金工程] 0708[理学-地球物理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0802[工学-机械工程] 0702[理学-物理学] 0801[工学-力学（可授工学、理学学位）] 

主　　题：database systems materials data mining ab initio prediction structural analysis 

摘      要：Until recently, many computational materials scientists have shown little interest in materials databases. This is now changing be-cause the amount of computational data is rapidly increasing and the potential for data mining provides unique opportunities for discovery and optimization. Here, a few examples of such opportunities are discussed relating to structural analysis and classification, discovery of correlations between materials properties, and discovery of unsuspected compounds.