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

作　　者：Luca M.Ghiringhelli Christian Carbogno Sergey Levchenko Fawzi Mohamed Georg Huhs Martin Luders Micael Oliveira Matthias Scheffler 

机构地区：[1]Fritz Haber Institute of the Max Planck Society,Berlin,Germany [2]Barcelona Supercomputing Center,Barcelona,Spain [3]Humboldt-Universitat zu Berlin,Berlin,Germany [4]Daresbury Laboratory,Warrington,UK [5]University of Liege,Liege,Belgium [6]Max Planck Institute for the Structure and Dynamics of Matter,Hamburg,Germany [7]Department of Chemistry and Biochemistry and Materials Department,University of California-Santa Barbara,Santa Barbara,CA 93106-5050,USA

出　　处：《npj Computational Materials》2017年第1期70-78,共9页计算材料学（英文）

基　　金：funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No.676580;The NOMAD Laboratory,a European Center of Excellence,and the BBDC(contract 01IS14013E).

摘　　要：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.

关 键 词：METADATA exchange TRANSLATE 

分 类 号：G25[文化科学—图书馆学]