Dataset
QM7b_AlphaML
Download Dataset XYZ file
| Name | QM7b_AlphaML |
|---|---|
| Extended ID | QM7b_AlphaML_YangLaoWilkinsGrisafiCeriottiJr__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. |
| Elements |
C (32.32%) H (55.94%) N (6.01%) O (5.42%) S (0.27%) Cl (0.04%) |
| Number of Data Objects | 29,033 |
| Number of Configurations | 29,033 |
| Number of Atoms | 408,865 |
| Links |
https://doi.org/10.24435/materialscloud:2019.0002/v3 https://doi.org/10.1038/s41597-019-0157-8 http://doi.org/10.1073/pnas.1816132116 |
| Configuration Sets by Name |
B3LYP_daTZ — Configurations gathered using DFT B3LYP methods and the d-aug-cc-pVTZ basis set B3LYP_daDZ — Configurations gathered using DFT B3LYP methods and the d-aug-cc-pVDZ basis set SCAN0 — Configurations gathered using DFT SCAN0 methods and the d-aug-cc-pVDZ basis set CCSD_daDZ — Configurations gathered using quantum calculation CCSD methods and the d-aug-cc-pVDZ basis set |
| Configuration Sets by ID |
CS_72x5s93i6fb2_0 CS_p2jd3wt9tm4j_0 CS_p6c5ds301db9_0 CS_vf6z1f7uherz_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_3a5xucj4yqa8_0 |
| Files | colabfitspec.json |
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