Configuration Set

SPICE PubChem Set 2 Single Points Dataset v1.2__CS_f6nkm1hwq5ca_0



Name SPICE PubChem Set 2 Single Points Dataset v1.2
Extended ID SPICE PubChem Set 2 Single Points Dataset v1.2__CS_f6nkm1hwq5ca_0
Description Configurations in the SPICE dataset from PubChem Set 2 Single Points Dataset v1.2
Elements C (40.07%)
F (1.34%)
H (41.85%)
N (7.9%)
O (5.92%)
S (1.41%)
Br (0.36%)
Cl (0.85%)
P (0.24%)
I (0.04%)
Number of Configurations 11,465
Number of Atoms 422,880
Configurations
Datasets DS_kg0dv12aiq97_0
ColabFit ID CS_f6nkm1hwq5ca_0
Files colabfitspec.json

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