Configuration Set
cG-SchNet_gap_computed__CS_jvvrmie6xcjy_0
| Name | cG-SchNet_gap_computed |
|---|---|
| Extended ID | cG-SchNet_gap_computed__CS_jvvrmie6xcjy_0 |
| Description | Configurations from cG-SchNet dataset with relaxation properties computed using ORCA, based on cG-Schnet model trained on HOMO-LUMO gap and relative atomic energy data |
| Elements |
C (40.74%) H (43.27%) O (6.78%) N (9.01%) F (0.19%) |
| Number of Configurations | 4,196 |
| Number of Atoms | 66,281 |
| Configurations | |
| Datasets |
DS_xzaglubh0trq_0 |
| ColabFit ID | CS_jvvrmie6xcjy_0 |
| Files | colabfitspec.json |
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