National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
Sci Data. 2020 Sep 8;7(1):299. doi: 10.1038/s41597-020-00637-5.
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their provenance graph, (2) modelling services and virtual machines, (3) tools for data analytics, and pre-/post-processing, and (4) educational materials. Data is citable and archived persistently, providing a comprehensive embodiment of entire simulation pipelines (calculations performed, codes used, data generated) in the form of graphs that allow retracing and reproducing any computed result. When an AiiDA database is shared on Materials Cloud, peers can browse the interconnected record of simulations, download individual files or the full database, and start their research from the results of the original authors. The infrastructure is agnostic to the specific simulation codes used and can support diverse applications in computational science that transcend its initial materials domain.
Materials Cloud 是一个平台,旨在促进计算科学资源的开放和无缝共享,其驱动力来自于材料建模应用。它提供(1)原始和经过整理的数据以及它们的来源图的存档和传播服务,(2)建模服务和虚拟机,(3)数据分析和预处理/后处理工具,以及(4)教育材料。数据是可引用和持久存档的,以图形的形式全面体现整个模拟管道(执行的计算、使用的代码、生成的数据),允许追溯和重现任何计算结果。当在 Materials Cloud 上共享 AiiDA 数据库时,同行可以浏览相互关联的模拟记录,下载单个文件或整个数据库,并从原始作者的结果开始他们的研究。该基础设施对使用的特定模拟代码是不可知的,可以支持超越其初始材料领域的计算科学中的各种应用。