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

18 May 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 (, 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.


Machine learning
Computational Chemistry

Supplementary weblinks


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