Dataset

QM7b_AlphaML



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Name QM7b_AlphaML
Extended ID QM7b_AlphaML_YangLaoWilkinsGrisafiCeriottiJr__DS_t4fu56ekhrcu_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
Elements C (32.33%)
H (55.95%)
O (5.41%)
N (6.01%)
Cl (0.03%)
S (0.27%)
Number of Data Objects 7,255
Number of Configurations 7,255
Number of Atoms 112,218
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_gd7rd7n3aqyj_0
CS_1h0543y8ylpm_0
CS_z78xj7tpoykj_0
CS_njynv7nl81jt_0
Data Objects
ColabFit ID DS_t4fu56ekhrcu_0
Files colabfitspec.json

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