Configuration Set

cG-SchNet-gap-computed__CS_w9bbmaf8dirp_0



Name cG-SchNet-gap-computed
Extended ID cG-SchNet-gap-computed__CS_w9bbmaf8dirp_0
Description Configurations from cG-SchNet dataset with relaxation properties computed using ORCA, based on cG-Schnet model trained on HOMO-LUMO gap and relative atomic energy data
Elements C (40.74%)
H (43.27%)
N (9.01%)
O (6.78%)
F (0.19%)
Number of Configurations 4,196
Number of Atoms 66,281
Configurations
Datasets DS_bj8v98iazsm5_0
ColabFit ID CS_w9bbmaf8dirp_0
Files colabfitspec.json

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