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Materials databases for the computational materials scientist |
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| Authors: | Marcel HF Sluiter Darko Simonovic Emre S Tasci |
| Affiliation: | 1. Materials Science and Engineering 3ME, Delft University of Technology, Delft 2628CD, the Netherlands 2. Materials Science and Engineering 3ME, Delft University of Technology, Delft 2628CD, the Netherlands;Materials innovation institute M2i, Delft 2628 CD, the Netherlands 3. Materials Science and Engineering 3ME, Delft University of Technology, Delft 2628CD, the Netherlands;Fisica de ha Materia Condensada, Universidad del Pais Vasco, Bilbao 48080, Spain |
| Abstract: | 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. |
| Keywords: | database systems materials data mining ab initio prediction structural analysis |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |