Materials databases for the computational materials scientist
来源期刊：International Journal of Minerals Metallurgy and Materials2011年第3期
论文作者：Marcel H.F. Sluiter Darko Simonovic Emre S. Tasci
文章页码：303 - 308
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.
Marcel H.F. Sluiter1，Darko Simonovic1,2，Emre S. Tasci1,3
1. Materials Science and Engineering 3ME, Delft University of Technology3. Física de la Materia Condensada, Universidad del Pais Vasco
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.
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