Configuration Set

SPICE PubChem Set 4 Single Points Dataset v1.2__CS_69t0cn3l5uab_0



Name SPICE PubChem Set 4 Single Points Dataset v1.2
Extended ID SPICE PubChem Set 4 Single Points Dataset v1.2__CS_69t0cn3l5uab_0
Description Configurations in the SPICE dataset from PubChem Set 4 Single Points Dataset v1.2
Elements C (40.23%)
Cl (0.93%)
F (1.15%)
H (43.28%)
N (6.95%)
S (1.24%)
O (5.85%)
P (0.14%)
Br (0.18%)
I (0.05%)
Number of Configurations 11,857
Number of Atoms 456,922
Configurations
Datasets DS_kg0dv12aiq97_0
ColabFit ID CS_69t0cn3l5uab_0
Files colabfitspec.json

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