Knowledge Led Structure Prediction for Nanostructures
Lead Research Organisation:
University of Edinburgh
Department Name: Sch of Physics and Astronomy
Abstract
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Organisations
People |
ORCID iD |
| Adam Carter (Principal Investigator) |
| Description | We have developed an online database of nanoclusters with an associated web portal for viewing and uploading new structures. The database is coupled to a simulation system which can calculate properties of the uploaded structures and store these back into the database. |
| Exploitation Route | The database will provide a central location for searching for properties of nanoclusters; the back-end system which calculates properties of the structures will be further developed in a linked project (led by the team at UCL) to continue to add further information about the uploaded clusters which will become more comprehensive as the underlying simulation codes become more advanced. As of 2018, this database has been used by a number of researchers, and several publications have been made which have used the database (including, e.g. doi:10.3390/inorganics6010029, doi:10.1016/j.comptc.2017.01.010, 10.1039/C4CP01825G). |
| Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Other |
| URL | http://hive.chem.ucl.ac.uk:8080/WASP/index.html |
| Description | Standard |
| Amount | £682,979 (GBP) |
| Funding ID | EP/P022235/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 06/2017 |
| End | 05/2020 |
| Title | WASP@N nanocluster database |
| Description | The product is a database with an associated web portal for viewing clusters and uploading structures to the database. The database is coupled to an external HPC simulation server which performs calculations on the uploaded clusters and automatically populates the database with the output from the calculations. |
| Type Of Technology | Webtool/Application |
| Year Produced | 2015 |
| Impact | The web portal went live late last year but the back-end simulation software continues to be developed as part of a linked project led by UCL. It is expected that impact will be realised when the calculations performed on the back-end become more advanced and so further value is created in uploading structures to the database. It should be noted that structures uploaded today can and will have additional properties calculated and uploaded as the back-end simulation code develops further. |
| URL | https://hive.chem.ucl.ac.uk |