Configuration Set

cG-SchNet-fingerprint-computed__CS_lgqthj3rs88w_0




Name cG-SchNet-fingerprint-computed
Extended ID cG-SchNet-fingerprint-computed__CS_lgqthj3rs88w_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%)
N (4.83%)
O (8.46%)
F (0.08%)
Number of Configurations 6,916
Number of Atoms 118,903
Configurations
Datasets DS_bj8v98iazsm5_0
ColabFit ID CS_lgqthj3rs88w_0
Files colabfitspec.json

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