Dataset

QM7b_AlphaML


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Download Dataset Parquet Files 19.9 MB
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Name :
QM7b_AlphaML
Extended ID :
QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
ColabFit ID :
DS_3a5xucj4yqa8_0
Files :
colabfitspec.json
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.
Num. Configurations :
7,255
Num. Atoms :
112,218
Downloads :
25
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%)
Methods :
CCSD DFT-B3LYP
Software :
Psi4
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 :
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