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The Liverpool Materials Discovery Server: A suite of computational tools for the collaborative discovery of materials

Authors :
Samantha Durdy
Cameron J. Hargreaves
Mark Dennison
Benjamin Wagg
Michael Moran
Jon A. Newnham
Michael W. Gaultois
Matthew J. Rosseinsky
Matthew Dyer
Publication Year :
2023
Publisher :
American Chemical Society (ACS), 2023.

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 (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, and setup scripts to enable other research groups to create similar platforms, to promote collaboration both within and between research groups.

Details

Database :
OpenAIRE
Accession number :
edsair.doi...........34061065690f178be5499eb3f0678d5f
Full Text :
https://doi.org/10.26434/chemrxiv-2023-wgdm0