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

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Ghiringhelli,  Luca M.
Theory, Fritz Haber Institute, Max Planck Society;

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Carbogno,  Christian
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21797

Levchenko,  Sergey V.
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons146115

Mohamed,  Fawzi Roberto
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22064

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

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s41524-017-0048-5.pdf
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Citation

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.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002E-328A-2
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.