Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats
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DOI：
10.1038/s41524-017-0048-5
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发表时间：
2017-11-06
影响因子：
9.7
通讯作者：
Scheffler, Matthias
中科院分区：
文献类型：
--
作者：
Ghiringhelli, Luca M.;Carbogno, Christian;Scheffler, Matthias
随着大数据驱动的材料研究，材料科学的新范式，数据的共享和广泛访问正成为至关重要的方面。显然，数据交换和大数据分析的先决条件是标准化，这意味着对单位、零基线和文件格式等使用一致和唯一的约定。实现这一目标有两个主要战略。人们接受这个社区的异质性，这个社区包括来自物理、化学、生物物理学和材料科学的科学家，通过遵守计算机代码的多样化生态系统，从而为所有重要代码的输入和输出文件开发“转换器”。然后，这些转换器将每个代码的数据转换成标准化的、与代码无关的格式。另一种策略是提供标准化的开放式库，代码开发人员可以采用这些库来将他们的输入、输出和重启文件直接转换成与代码无关的格式。在这份前瞻性文件中，我们提出了这两种战略，并认为它们可以而且应该被视为互补的，甚至不是协同的。所代表的适当格式和公约由两个小组商定：欧洲原子和分子计算中心的电子结构图书馆和欧洲英才中心的新材料发现实验室。这项工作的一个关键要素是定义描述最先进的电子结构计算的分层元数据。
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.