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	Matcloud: a high-throughput computational infrastructure for integrated management of materials simulation, data and resources
	Yang, Xiaoyu1,2; Wang, Zongguo1; Zhao, Xushan1; Song, Jianlong1; Zhang, Mingming2; Liu, Haidong2
刊名	Computational materials science
	2018-04-15
卷号	146页码:319-333
关键词	Materials data High-throughput computational materials infrastructure Materials informatics Materials genome initiative
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2018.01.039
通讯作者	Yang, xiaoyu(kxy@cnic.cn)
英文摘要	In-silico material design that materials genome initiative promotes usually involves running large-scale high-throughput simulation jobs for structures screening and simulation of materials properties. this determines a need for the management of large number of simulation jobs, large quantities of data at each simulation stage, and availability of computing resources. once a simulation completes, some core material properties cannot be directly acquired which need some manual post-simulation data processing. also, the simulation data include simulation input and output files, intermediate results files, log and error files, associated metadata, etc. how to effectively acquire, store and manage them in an automatic manner? simulation of a material property involves a series of simulation procedures connected. how to let user flexibly organise these simulation procedures on-demand for different material properties? for those experiment-centric materials scientists who are not familiar with density functional theory (dft) want to run theoretical simulations, how can they run simulations easily without deep understanding of dft, or without having to build their computing clusters or buying computing resources? to address these needs, a high-throughput computational infrastructure for the integrated management of material simulation, data and resources, namely, matcloud, has been developed. this paper illustrates challenges of high-throughput dft simulations, the development of matcloud, and how matcloud supports the integrated management of materials simulation, data and computing resources. (c) 2018 elsevier b.v. all rights reserved.
WOS关键词	1ST-PRINCIPLES CALCULATIONS ; OPTICAL-PROPERTIES ; ELASTIC-CONSTANTS ; NI ; NI3AL ; ICME ; NB ; AL
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000427521800037
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374252
专题	计算机网络信息中心
通讯作者	Yang, Xiaoyu
作者单位	1.Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Yang, Xiaoyu,Wang, Zongguo,Zhao, Xushan,et al. Matcloud: a high-throughput computational infrastructure for integrated management of materials simulation, data and resources[J]. Computational materials science,2018,146:319-333.
APA	Yang, Xiaoyu,Wang, Zongguo,Zhao, Xushan,Song, Jianlong,Zhang, Mingming,&Liu, Haidong.(2018).Matcloud: a high-throughput computational infrastructure for integrated management of materials simulation, data and resources.Computational materials science,146,319-333.
MLA	Yang, Xiaoyu,et al."Matcloud: a high-throughput computational infrastructure for integrated management of materials simulation, data and resources".Computational materials science 146(2018):319-333.

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