Professor Graeme Day’s group in Chemistry develops computational methods for modelling the organic molecular solid state. A key focus of this work is the prediction of crystal structures from first principles. These methods are applied in a range of applications, including pharmaceutical solid form screening, NMR crystallography and computer-guided discovery of functional materials.
Over a series of collaborations we have: designed an information model and developed a database to aggregate and collate the numerous complex outputs of these predictions into a Crystal Structure Prediction Database (CSPDB). We improved CSPDB’s performance, enhanced the information model, and defined a Curator Business Process to ingest data and add GraphQL and REST API examples. As a result, a Database Curator can ingest data into CSPDB using a defined Business Process.
This work is an important step towards CSPDB being used to enable the automatic discovery of new materials.
“The RSE’s time has been a considerable saving versus the number of person-hours we expect would be required to deliver the same results from our research team members”
Professor Graeme Day
Computational Systems Chemistry, School of Chemistry and Chemical Engineering