Configuration Set


Name cG-SchNet_composition_relative_energy_computed
Extended ID cG-SchNet_composition_relative_energy_computed__CS_j68aio8caac6_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%)
O (8.36%)
N (4.77%)
F (0.08%)
Number of Configurations 7,014
Number of Atoms 121,193
Datasets DS_xzaglubh0trq_0
ColabFit ID CS_j68aio8caac6_0
Files colabfitspec.json

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