Configuration Set
cG-SchNet-gap-computed__CS_xf0uo0yw47c4_0
| Name | cG-SchNet-gap-computed |
|---|---|
| Extended ID | cG-SchNet-gap-computed__CS_xf0uo0yw47c4_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_bj8v98iazsm5_0 |
| ColabFit ID | CS_xf0uo0yw47c4_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.