Dataset
QM7b_AlphaML
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| Name | QM7b_AlphaML |
|---|---|
| Extended ID | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
| Description | Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. |
| Authors |
Yang Yang Ka Un Lao David M. Wilkins Andrea Grisafi Michele Ceriotti Robert A. DiStasio Jr |
| DOI |
10.60732/8fb1d4c7
https://commons.datacite.org/doi.org/10.60732/8fb1d4c7 https://doi.datacite.org/dois/10.60732%2F8fb1d4c7 https://doi.org/10.60732/8fb1d4c7 Cite as: Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. "QM7b AlphaML." ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
C (32.33%)
Cl (0.03%) H (55.95%) N (6.01%) O (5.41%) S (0.27%) |
| Number of Configurations | 7,255 |
| Number of Atoms | 112,218 |
| Publication Link | https://doi.org/10.1038/s41597-019-0157-8 |
| Data Source Link | https://doi.org/10.24435/materialscloud:2019.0002/v3 |
| Other Links |
http://doi.org/10.1073/pnas.1816132116 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_3a5xucj4yqa8_0 |
| Downloads | 7 |
| Files | colabfitspec.json |
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