计算材料科学数据的通用格式
Towards a Common Format for Computational Material Science Data
摘要：
信息和数据交流是科学进步的一个重要方面。在计算材料科学中，顺利交换数据的先决条件是标准化，这意味着使用商定的约定，例如，单位、零基线和文件格式。实现这一目标有两个主要战略。人们接受了由物理学、化学、生物物理学和材料科学的科学家组成的社区的异质性，遵守了计算机代码的多样性生态系统，从而为所有重要代码的输入和输出文件开发了"转换器"。然后，这些转换器将所有重要代码的数据转换为标准化的、独立于代码的格式。另一个策略是提供标准化的开放库，代码开发人员可以采用这些库来将输入、输出和重启文件直接转换为相同的代码独立格式。我们希望在本文中强调，这两项战略可以而且应该被视为互补的，甚至是协同的。这两种策略的主要概念和软件开发是非常相同的，显然，这两种方法应该给出相同的最终结果。在本文中，我们提出了适当的格式和约定，由两个团队，电子结构库（ESL）的CECAM和NOMAD（新材料发现）实验室，欧洲卓越中心（CoE）达成一致。该讨论还包括描述最先进的电子结构计算的分层元数据的定义。
英文摘要：
Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which means using agreed 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 all important codes 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. We like to emphasize in this paper that these two strategies can and should be regarded as complementary, if not even synergetic. The main concepts and software developments of both strategies are very much identical, and, obviously, both approaches should give the same final result. In this paper, we present the appropriate format and conventions that were agreed upon by two teams, the Electronic Structure Library (ESL) of CECAM and the NOMAD (NOvel MAterials Discovery) Laboratory, a European Centre of Excellence (CoE). This discussion includes also the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
