Configuration Set
cG-SchNet_composition_relative_energy_computed__CS_j68aio8caac6_0
| 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 |
| Configurations | |
| Datasets |
DS_xzaglubh0trq_0 |
| ColabFit ID | CS_j68aio8caac6_0 |
| Files | colabfitspec.json |
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