Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories.

06 October 2022, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


The history of the development of two tools for managing research resources and the data produced from them is summarised. These tools are a portal or electronic laboratory notebook for computational chemistry interfaced in one direction to a high-performance computing resource and in the other direction to a modern research data repository. The essential features of both these tools are described over two generations of each, with examples of student work cited as examples using persistent identifiers or PIDs, better known as DOIs. Underpinning this is metadata describing the data being processed. The evolution of managing data in this manner over almost two decades and its progress towards what can now be summarised by the acronym FAIR data is outlined.


HPC Portal
Data Repository


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