Materials databases for the computational materials scientist

  • Marcel H. F. Sluiter
  • Darko Simonovic
  • Emre S. Tasci


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.


database systems materials data mining ab initio prediction structural analysis 


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Copyright information

© University of Science and Technology Beijing and Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  • Marcel H. F. Sluiter
    • 1
  • Darko Simonovic
    • 1
    • 2
  • Emre S. Tasci
    • 1
    • 3
  1. 1.Materials Science and Engineering 3MEDelft University of TechnologyDelftthe Netherlands
  2. 2.Materials innovation institute M2iDelftthe Netherlands
  3. 3.Física de la Materia CondensadaUniversidad del Pais VascoBilbaoSpain

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