Configuration Set


Name cG-SchNet_fingerprint_computed
Extended ID cG-SchNet_fingerprint_computed__CS_j7xkemgigmt6_0
Description Configurations from cG-SchNet dataset with relaxation properties computed using ORCA, based on cG-Schnet model trained on vector-valued molecular fingerprints
Elements C (39.14%)
H (47.49%)
O (8.46%)
N (4.83%)
F (0.08%)
Number of Configurations 6,916
Number of Atoms 118,903
Datasets DS_xzaglubh0trq_0
ColabFit ID CS_j7xkemgigmt6_0
Files colabfitspec.json

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