文章基本信息

标题：Materials Cloud, a platform for open computational science
本地全文：下载
作者：Leopold Talirz ; Snehal Kumbhar ; Elsa Passaro 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2020
卷号：7
期号：1
页码：1-12
DOI：10.1038/s41597-020-00637-5
语种：English
出版社：Nature Publishing Group
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 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.