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

Ghiringhelli, L. M., Carbogno, C., Levchenko, S. V., Mohamed, F. R., 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: 46. doi:10.1038/s41524-017-0048-5.

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s41524-017-0048-5.pdf (Publisher version), 703KB
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 Creators:
Ghiringhelli, Luca M.1, Author           
Carbogno, Christian1, Author           
Levchenko, Sergey V.1, Author           
Mohamed, Fawzi Roberto1, Author           
Huhs, Georg2, 3, Author
Lüders, Martin4, Author
Oliveira, Micael5, 6, Author
Scheffler, Matthias1, 7, Author           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Barcelona Supercomputing Center, Barcelona, Spain, ou_persistent22              
3Humboldt-Universität zu Berlin, Berlin, Germany, ou_persistent22              
4Daresbury Laboratory, Warrington, UK, ou_persistent22              
5University of Liège, Liège, Belgium, ou_persistent22              
6Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany, ou_persistent22              
7Department of Chemistry and Biochemistry and Materials Department, University of California—Santa Barbara, Santa Barbara, CA 93106-5050, USA, ou_persistent22              

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 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, codeindependent
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.

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Language(s): eng - English
 Dates: 2017-09-172017-03-232017-09-192017-11-06
 Publication Status: Published online
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1038/s41524-017-0048-5
 Degree: -

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Project name : NoMaD - The Novel Materials Discovery Laboratory
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: npj Computational Materials
Source Genre: Journal
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Publ. Info: London : Springer Nature
Pages: 9 Volume / Issue: 3 Sequence Number: 46 Start / End Page: - Identifier: ISSN: 2057-3960
CoNE: https://pure.mpg.de/cone/journals/resource/2057-3960