论文标题
材料云，开放计算科学的平台
Materials Cloud, a platform for open computational science
论文作者
论文摘要
Materials Cloud是一个平台，旨在实现由材料建模中的应用驱动的计算科学资源的开放和无缝共享。它托管1）原始数据和策划数据的档案和传播服务，以及其出处图2）建模服务和虚拟机，3）用于数据分析的工具以及预/后处理，以及4）教育材料。数据是可提及的，并且持续存档，提供了扩展到计算工作流程的公平原则的全面体现。材料云利用AIIDA框架以记录整个模拟管道的出处（执行的计算，使用的代码，数据生成的数据），以允许回顾和重现任何计算的结果。当AIIDA数据库在材料云上共享时，同行可以浏览模拟的互连记录，下载单个文件或完整数据库，并从原始作者的结果中开始研究。基础架构对所使用的特定仿真代码不可知，并且可以支持超过其初始材料域的计算科学中的各种应用。
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.
