Configuration Set

cG-SchNet-composition-relative-energy-computed__CS_ej0d4cvvfc72_0



Name cG-SchNet-composition-relative-energy-computed
Extended ID cG-SchNet-composition-relative-energy-computed__CS_ej0d4cvvfc72_0
Description Configurations from cG-SchNet dataset with relaxation properties computed using ORCA, based on cG-Schnet model trained on atomic composition and relative atomic energy data
Elements C (39.09%)
H (47.69%)
N (4.77%)
O (8.36%)
F (0.08%)
Number of Configurations 7,014
Number of Atoms 121,193
Configurations
Datasets DS_bj8v98iazsm5_0
ColabFit ID CS_ej0d4cvvfc72_0
Files colabfitspec.json

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