English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

MPS-Authors

Ghiringhelli,  L. M.
Fritz Haber Institute of the Max Planck Society, Berlin;

Carbogno,  C.
Fritz Haber Institute of the Max Planck Society, Berlin;

Levchenko,  S.
Fritz Haber Institute of the Max Planck Society, Berlin;

Mohamed,  F.
Fritz Haber Institute of the Max Planck Society, Berlin;

/persons/resource/persons221464

Oliveira,  M. J. T.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
University of Liège;

Scheffler,  Matthias
Fritz Haber Institute of the Max Planck Society, Berlin;
Department of Chemistry and Biochemistry and Materials Department, University of California—Santa Barbara;

External Ressource
Fulltext (public)

s41524-017-0048-5.pdf
(Publisher version), 736KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Ghiringhelli, L. M., Carbogno, C., Levchenko, S., Mohamed, F., Huhs, G., Lüders, M., et al. (2017). Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials, 3: UNSP 46. doi:10.1038/s41524-017-0048-5.


Cite as: http://hdl.handle.net/21.11116/0000-0001-A499-9
Abstract
With big-data driven materials research, the new paradigm of materials science, sharing and wide accessibility of data are becoming crucial aspects. Obviously, a prerequisite for data exchange and big-data analytics is standardization, which means using consistent and unique conventions for, e.g., units, zero base lines, and file formats. There are two main strategies to achieve this goal. One accepts the heterogeneous nature of the community, which comprises scientists from physics, chemistry, bio-physics, and materials science, by complying with the diverse ecosystem of computer codes and thus develops “converters” for the input and output files of all important codes. These converters then translate the data of each code into a standardized, code-independent format. The other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs, outputs, and restart files, directly into the same code-independent format. In this perspective paper, we present both strategies and argue that they can and should be regarded as complementary, if not even synergetic. The represented appropriate format and conventions were agreed upon by two teams, the Electronic Structure Library (ESL) of the European Center for Atomic and Molecular Computations (CECAM) and the NOvel MAterials Discovery (NOMAD) Laboratory, a European Centre of Excellence (CoE). A key element of this work is the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations.