Dataset
cG-SchNet
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| Name | cG-SchNet |
|---|---|
| Extended ID | cG-SchNet__Gebauer-Gastegger-Hessmann-Muller-Schutt__DS_xzaglubh0trq_0 |
| Description | Configurations from a cG-SchNet trained on a subset of the QM9dataset. Model was trained with the intention of providing molecules withspecified functional groups or motifs, relying on sampling of molecularfingerprint data. Relaxation data for the generated molecules is computedusing ORCA software. Configuration sets include raw data fromcG-SchNet-generated configurations, with models trained on several differenttypes of target data and DFT relaxation data as a separate configurationset. Includes approximately 80,000 configurations. |
| Authors |
Niklas W.A. Gebauer Michael Gastegger Stefaan S.P. Hessmann Klaus-Robert Müller Kristof T. Schütt |
| DOI |
10.60732/de8af6a2
https://commons.datacite.org/doi.org/10.60732/de8af6a2 https://doi.datacite.org/dois/10.60732%2Fde8af6a2 https://doi.org/10.60732/de8af6a2 Cite as: Gebauer, N. W., Gastegger, M., Hessmann, S. S., Müller, K., and Schütt, K. T. "cG-SchNet." ColabFit, 2023. https://doi.org/10.60732/de8af6a2. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
C (38.45%)
F (0.05%) H (49.14%) N (3.21%) O (9.15%) |
| Number of Configurations | 23,632 |
| Number of Atoms | 418,729 |
| Publication Link | https://doi.org/10.1038/s41467-022-28526-y |
| Data Source Link | https://github.com/atomistic-machine-learning/cG-SchNet/ |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_xzaglubh0trq_0 |
| Downloads | 9 |
| Files | colabfitspec.json |
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