Materials databases for the computational materials scientist

Sluiter M. H. F., Simonovic D., Tasci E. S.

INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS, cilt.18, sa.3, ss.303-308, 2011 (SCI-Expanded) identifier identifier

Özet

Until recently, many computational materials scientists have shown little interest in materials databases. This is now changing because 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.

Until recently, many computational materials scientists have shown little interest in materials databases. This is now changing because 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.