Configuration Set
cG-SchNet_gap_computed__CS_xnpld8xmod2z_0
| Name | cG-SchNet_gap_computed |
|---|---|
| Extended ID | cG-SchNet_gap_computed__CS_xnpld8xmod2z_0 |
| Description | Configurations from cG-SchNet dataset with relaxation properties computed using ORCA, based on cG-Schnet model trained on HOMO-LUMO gap data |
| Elements |
C (35.0%) H (55.0%) N (5.0%) O (5.0%) |
| Number of Configurations | 200 |
| Number of Atoms | 4,000 |
| Configurations | |
| Datasets |
DS_xzaglubh0trq_0 |
| ColabFit ID | CS_xnpld8xmod2z_0 |
| Files | colabfitspec.json |
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