DFT dataset for "Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations"
| dc.contributor.author | Yin, Junwen | |
| dc.contributor.author | Patyukova, Elena | |
| dc.contributor.author | Elena, Alin-Marin | |
| dc.contributor.author | Teobaldi, Gilberto | |
| dc.contributor.author | Basak, Susmita | |
| dc.contributor.author | Sanchez, Samuel | |
| dc.contributor.funder | EPSRC, Ada Lovelace Center | |
| dc.date.accessioned | 2026-05-21T12:13:37Z | |
| dc.date.issued | 2026 | |
| dc.description.abstract | This dataset contains all the DFT data generated for training the machine learning models in "Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations". | |
| dc.identifier.uri | https://edata.stfc.ac.uk/handle/edata/1003 | |
| dc.identifier.uri | https://doi.org/10.5286/edata/971 | |
| dc.language.iso | en | |
| dc.relation.isreferencedby | https://doi.org/10.48550/arXiv.2512.15303 | |
| dc.rights | Creative Commons Attribution 4.0 International | |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
| dc.subject.other | Machine-learning, DFT, High-throughput calculations | |
| dc.title | DFT dataset for "Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations" | |
| dc.type | Dataset |