Configuration Set

SPICE PubChem Set 5 Single Points Dataset v1.2__CS_yt2teomwbq6w_0



Name SPICE PubChem Set 5 Single Points Dataset v1.2
Extended ID SPICE PubChem Set 5 Single Points Dataset v1.2__CS_yt2teomwbq6w_0
Description Configurations in the SPICE dataset from PubChem Set 5 Single Points Dataset v1.2
Elements C (39.25%)
H (43.33%)
N (7.24%)
O (6.39%)
S (1.16%)
Br (0.3%)
Cl (0.67%)
F (1.44%)
P (0.16%)
I (0.05%)
Number of Configurations 12,370
Number of Atoms 456,700
Configurations
Datasets DS_kg0dv12aiq97_0
ColabFit ID CS_yt2teomwbq6w_0
Files colabfitspec.json

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