Materials Cloud，开放计算科学平台
Materials Cloud, a platform for open computational science
摘要：
Materials Cloud是一个旨在实现计算科学资源开放和无缝共享的平台，由材料建模应用程序驱动。它托管1）原始数据和策展数据的存档和传播服务，以及它们的出处图，2）建模服务和虚拟机，3）数据分析和预/后处理工具，以及4）教育材料。数据是可引用的，并永久存档，提供了扩展到计算工作流的FAIR原则的全面体现。Materials Cloud利用AiiDA框架以图形的形式记录整个模拟管道的来源（执行的计算、使用的代码、生成的数据），从而允许追溯和重现任何计算结果。当AiiDA数据库在Materials Cloud上共享时，同行可以浏览相互关联的模拟记录，下载单个文件或完整的数据库，并从原作者的结果开始研究。该基础设施是不可知的特定的模拟代码使用，并可以支持在计算科学，超越其最初的材料领域的各种应用。
英文摘要：
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 the FAIR principles that extends to computational workflows. Materials Cloud leverages the AiiDA framework to record the provenance of entire simulation pipelines (calculations performed, codes used, data generated) in the form of graphs that allow to retrace and reproduce 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.
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