Configuration Set

SPICE PubChem Set 3 Single Points Dataset v1.2__CS_t2b0wkennp69_0



Name SPICE PubChem Set 3 Single Points Dataset v1.2
Extended ID SPICE PubChem Set 3 Single Points Dataset v1.2__CS_t2b0wkennp69_0
Description Configurations in the SPICE dataset from PubChem Set 3 Single Points Dataset v1.2
Elements C (39.72%)
H (43.12%)
N (7.93%)
O (5.62%)
S (1.4%)
Cl (0.78%)
F (0.95%)
P (0.13%)
Br (0.3%)
I (0.04%)
Number of Configurations 12,402
Number of Atoms 466,588
Configurations
Datasets DS_kg0dv12aiq97_0
ColabFit ID CS_t2b0wkennp69_0
Files colabfitspec.json

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