The Liverpool materials discovery server: a suite of computational tools for the collaborative discovery of materials

被引:1
|
作者
Durdy, Samantha [1 ,2 ]
Hargreaves, Cameron J. [3 ]
Dennison, Mark [4 ]
Wagg, Benjamin [4 ]
Moran, Michael [2 ,3 ]
Newnham, Jon A. [3 ]
Gaultois, Michael W. [2 ,3 ]
Rosseinsky, Matthew J. [2 ,3 ]
Dyer, Matthew S. [2 ,3 ]
机构
[1] Univ Liverpool, Dept Comp Sci, Ashton St, Liverpool L69 3BX, Merseyside, England
[2] Univ Liverpool, Leverhulme Res Ctr Funct Mat Design, 51 Oxford St, Liverpool L7 3NY, Merseyside, England
[3] Univ Liverpool, Dept Chem, Crown St, Liverpool L69 7ZD, Merseyside, England
[4] Univ Liverpool, Comp Serv, Servers & Storage Team, Crown St, Liverpool L3 5UE, Merseyside, England
来源
DIGITAL DISCOVERY | 2023年 / 2卷 / 05期
基金
英国工程与自然科学研究理事会;
关键词
D O I
10.1039/d3dd00093a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The discovery of new materials often requires collaboration between experimental and computational chemists. Web based platforms allow more flexibility in this collaboration by giving access to computational tools without the need for access to computational researchers. We present Liverpool materials discovery server (https://lmds.liverpool.ac.uk/), one such platform which currently hosts six state of the art computational tools in an easy to use format. We describe the development of this platform, highlighting the advantages and disadvantages the methods used. In addition, we provide source code, a tutorial example, and setup scripts, and an application programming interface (API) to enable other research groups to create similar platforms, to promote collaboration both within and between research groups. The Liverpool materials discovery server (https://lmds.liverpool.ac.uk) provides easy access to six state of the art computational tools. Creation of such cloud platforms enables collaboration between experimental and computational researchers.
引用
收藏
页码:1601 / 1611
页数:11
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