Dataset
ABC2D6-16_PRL_2018
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| 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 |
atomic_forces 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 | 21,882 |
| 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 |
| Calculated Properties | |
| ColabFit ID | DS_0ady7a8a8n6p_0 |
| Files | colabfitspec.json |
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