Dataset
ABC2D6-16_PRL_2018
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | ABC2D6-16_PRL_2018 |
|---|---|
| Extended ID | ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0 |
| Description | Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth). |
| Authors |
Felix Faber Alexander Lindmaa O. Anatole von Lilienfeld Rickard Armiento |
| DOI |
10.60732/f87a64e4
https://commons.datacite.org/doi.org/10.60732/f87a64e4 https://doi.datacite.org/dois/10.60732%2Ff87a64e4 https://doi.org/10.60732/f87a64e4 Cite as: Faber, F., Lindmaa, A., Lilienfeld, O. A., and Armiento, R. "ABC2D6-16 PRL 2018." ColabFit, 2023. https://doi.org/10.60732/f87a64e4. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress formation_energy |
| Elements |
Al (5.49%)
Ar (1.31%) As (5.68%) B (1.14%) Ba (0.92%) Be (1.3%) Bi (1.06%) Br (1.49%) C (5.53%) Ca (1.21%) Cl (1.4%) Cs (1.12%) F (1.4%) Ga (5.52%) Ge (5.65%) H (1.26%) He (1.17%) I (1.09%) In (1.28%) K (1.14%) Kr (1.25%) Li (1.37%) Mg (1.32%) N (5.54%) Na (1.11%) Ne (0.93%) O (5.82%) P (5.78%) Pb (1.17%) Rb (1.13%) S (5.65%) Sb (5.56%) Se (1.41%) Si (5.61%) Sn (5.57%) Sr (1.06%) Te (1.27%) Tl (1.23%) Xe (1.05%) |
| Number of Configurations | 21,881 |
| Number of Atoms | 218,810 |
| Publication Link | https://doi.org/10.1103/PhysRevLett.117.135502 |
| Data Source Link | https://qmml.org/datasets.html |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_0ady7a8a8n6p_0 |
| Downloads | 6 |
| 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.