Big Data of Materials Science - Critical Next Steps - Lausanne, November 30, 2015 to December 4




Using first-principles electronic-structure codes, a huge number of materials has been studied in recent years. The amount of already created data is immense. Thus, the field is facing the challenges of “Big Data”, which are often characterized in terms of Volume (amount of information), Variety (heterogeneity of the form and meaning of the data), and Veracity (uncertainty of the data quality).

The workshop is intended for bringing together the key scientists that have been developing and applying techniques for the production and storage of large amount of first principles data and/or techniques for the analysis of such Big Data. The aim of the gathering is to analyse in depth two outstanding problems in the field of Big Data Analysis in Materials Science:

1) Control/Ensure Veracity, i.e. the challenge of controlling the accuracy of the large amount of data, possibly deriving form heterogeneous sources, used for the analysis.

2) The role of the descriptor: the “cause (descriptor) -> property/function” relation should contain physical insight and not only yielding a good numerical approximation.


Luca M. Ghiringhelli (Fritz Haber Institute of the Max Planck Society (FHI), Berlin , Germany)
Matthias Scheffler (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)
Sergey Levchenko (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)


30. November 2015: Start of the conference
04. December 2015: End of the conference