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

Durdy, Samantha, Hargreaves, Cameron J, Dennison, Mark, Wagg, Benjamin, Moran, Michael, Newnham, Jon A, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 and Dyer, Matthew S ORCID: 0000-0002-4923-3003 (2023) The Liverpool materials discovery server: a suite of computational tools for the collaborative discovery of materials DIGITAL DISCOVERY, 2 (5). pp. 1601-1611. ISSN 2635-098X, 2635-098X

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	46 Information and Computing Sciences, 31 Biological Sciences, 3102 Bioinformatics and Computational Biology, Networking and Information Technology R&D (NITRD), Data Science, 5.9 Resources and infrastructure (treatment development)
Divisions:	Faculty of Science & Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	15 Sep 2023 09:40
Last Modified:	16 Jun 2026 20:06
DOI:	10.1039/d3dd00093a
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3172780
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