中国物理B ›› 2018, Vol. 27 ›› Issue (11): 110301-110301.doi: 10.1088/1674-1056/27/11/110301

所属专题： TOPICAL REVIEW — Physics research in materials genome

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇    下一篇

MatCloud, a high-throughput computational materials infrastructure: Present, future visions, and challenges

Xiaoyu Yang(杨小渝), Zongguo Wang(王宗国), Xushan Zhao(赵旭山), Jianlong Song(宋健龙), Chao Yu(虞超), Jiaxin Zhou(周嘉欣), Kai Li(李凯)   

  1. 1 Computer Network Information Centre, Chinese Academy of Sciences, Beijing 100190, China;
    2 University of Chinese Academy of Sciences, Beijing 100049, China
  • 收稿日期:2018-06-05 修回日期:2018-08-17 出版日期:2018-11-05 发布日期:2018-11-05
  • 通讯作者: Xiaoyu Yang E-mail:kxy@cnic.cn
  • 基金资助:

    Project supported by the National Key Research and Development Program of China (Grant Nos. 2017YFB0701702 and 2016YFB0700501), the National Natural Science Foundation of China (Grant Nos. 61472394 and 11534012), and Science and Technology Department of Sichuan Province, China (Grant No. 2017JZ0001).

MatCloud, a high-throughput computational materials infrastructure: Present, future visions, and challenges

Xiaoyu Yang(杨小渝)1,2, Zongguo Wang(王宗国)1, Xushan Zhao(赵旭山)1, Jianlong Song(宋健龙)1, Chao Yu(虞超)1,2, Jiaxin Zhou(周嘉欣)1,2, Kai Li(李凯)1   

  1. 1 Computer Network Information Centre, Chinese Academy of Sciences, Beijing 100190, China;
    2 University of Chinese Academy of Sciences, Beijing 100049, China
  • Received:2018-06-05 Revised:2018-08-17 Online:2018-11-05 Published:2018-11-05
  • Contact: Xiaoyu Yang E-mail:kxy@cnic.cn
  • Supported by:

    Project supported by the National Key Research and Development Program of China (Grant Nos. 2017YFB0701702 and 2016YFB0700501), the National Natural Science Foundation of China (Grant Nos. 61472394 and 11534012), and Science and Technology Department of Sichuan Province, China (Grant No. 2017JZ0001).

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摘要：

MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities:a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.

关键词: high-throughput materials simulation, materials informatics

Abstract:

MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities:a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.

Key words: high-throughput materials simulation, materials informatics

中图分类号:  (Quantum computation architectures and implementations)

  • 03.67.Lx
93.85.Bc (Computational methods and data processing, data acquisition and storage)