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 atomic_forces
cauchy_stress
energy
Elements C (32.32%)
Cl (0.04%)
H (55.94%)
N (6.01%)
O (5.42%)
S (0.27%)
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
Calculated Properties
ColabFit ID DS_3a5xucj4yqa8_0
Files colabfitspec.json

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