Dataset
Carbon_GAP_JCP_2020_train
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | Carbon_GAP_JCP_2020_train |
|---|---|
| Extended ID | Carbon_GAP_JCP_2020_train__Rowe-Deringer-Gasparotto-Csanyi-Michaelides__DS_sz9me9r61581_0 |
| Description | Training data generated for GAP-20. GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. |
| Authors |
Patrick Rowe Volker L. Deringer Piero Gasparotto Gábor Csányi Angelos Michaelides |
| DOI |
10.60732/9d095830
https://commons.datacite.org/doi.org/10.60732/9d095830 https://doi.datacite.org/dois/10.60732%2F9d095830 https://doi.org/10.60732/9d095830 Cite as: Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. "Carbon GAP JCP 2020 train." ColabFit, 2023. https://doi.org/10.60732/9d095830. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (100.0%)
|
| Number of Configurations | 6,088 |
| Number of Atoms | 400,275 |
| Publication Link | https://doi.org/10.1063/5.0005084 |
| Data Source Link | https://www.repository.cam.ac.uk/handle/1810/307452 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_sz9me9r61581_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.