Configuration Set

SPICE PubChem Set 1 Single Points Dataset v1.2__CS_w8marykor3ke_0



Name SPICE PubChem Set 1 Single Points Dataset v1.2
Extended ID SPICE PubChem Set 1 Single Points Dataset v1.2__CS_w8marykor3ke_0
Description Configurations in the SPICE dataset from PubChem Set 1 Single Points Dataset v1.2
Elements C (38.24%)
Cl (1.32%)
H (42.03%)
N (8.09%)
O (6.22%)
F (1.46%)
S (1.86%)
Br (0.42%)
P (0.21%)
I (0.15%)
Number of Configurations 10,179
Number of Atoms 342,867
Configurations
Datasets DS_kg0dv12aiq97_0
ColabFit ID CS_w8marykor3ke_0
Files colabfitspec.json

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