Configuration Set


Name cG-SchNet-gap-computed
Extended ID cG-SchNet-gap-computed__CS_xf0uo0yw47c4_0
Description Configurations from cG-SchNet dataset with relaxation properties computed using ORCA, based on cG-Schnet model trained on HOMO-LUMO gap data
Elements C (35.0%)
H (55.0%)
N (5.0%)
O (5.0%)
Number of Configurations 200
Number of Atoms 4,000
Datasets DS_bj8v98iazsm5_0
ColabFit ID CS_xf0uo0yw47c4_0
Files colabfitspec.json

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