Dataset
ABC2D6-16_PRL_2018
Download Dataset XYZ file
| Name | ABC2D6-16_PRL_2018 |
|---|---|
| Extended ID | ABC2D6-16_PRL_2018_FaberLindmaaLilienfeldArmiento__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. |
| Elements |
As (5.68%) B (1.14%) In (1.28%) N (5.54%) F (1.4%) Ga (5.52%) O (5.82%) Ge (5.65%) Si (5.61%) Sn (5.57%) Cs (1.12%) Se (1.41%) Sb (5.56%) Al (5.49%) Ba (0.92%) H (1.26%) P (5.78%) Ar (1.31%) K (1.14%) Li (1.37%) S (5.65%) C (5.53%) Mg (1.32%) Be (1.3%) Rb (1.13%) Sr (1.06%) He (1.17%) Ca (1.21%) I (1.09%) Na (1.11%) Br (1.49%) Pb (1.17%) Cl (1.4%) Kr (1.25%) Xe (1.05%) Ne (0.93%) Tl (1.23%) Te (1.27%) Bi (1.06%) |
| Number of Data Objects | 21,882 |
| Number of Configurations | 21,882 |
| Number of Atoms | 218,820 |
| Links |
https://qmml.org/datasets.html https://doi.org/10.1103/PhysRevLett.117.135502 |
| Configuration Sets by Name |
ElpasoliteIIItoVI — Data obtained from ElpasoliteIItoVI.pkl TrainingSet — Data obtained from TrainingSet.pkl |
| Configuration Sets by ID |
CS_e0vtqqyv4dwo_0 CS_n1nfj0p24mr9_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_0ady7a8a8n6p_0 |
| Files | colabfitspec.json |
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