Dataset
GDB_9_nature_2014
Download Dataset XYZ files Download Dataset Parquet files
| Name | GDB_9_nature_2014 |
|---|---|
| Extended ID | GDB_9_nature_2014__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_2s5grfmdez1q_0 |
| Description | 133,855 configurations of stable small organic molecules composed of CHONF. A subset of GDB-17, with calculations of energies, dipole moment, polarizability and enthalpy. Calculations performed at B3LYP/6-31G(2df,p) level of theory. |
| Authors |
Raghunathan Ramakrishnan Pavlo O. Dral Matthias Rupp O. Anatole von Lilienfeld |
| DOI |
10.60732/b82731e4
https://commons.datacite.org/doi.org/10.60732/b82731e4 https://doi.datacite.org/dois/10.60732%2Fb82731e4 https://doi.org/10.60732/b82731e4 Cite as: Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. "GDB 9 nature 2014." ColabFit, 2023. https://doi.org/10.60732/b82731e4. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (35.16%) F (0.14%) H (51.09%) N (5.8%) O (7.81%) |
| Number of Configurations | 133,885 |
| Number of Atoms | 2,407,753 |
| Links |
https://doi.org/10.6084/m9.figshare.c.978904.v5 https://doi.org/10.1038/sdata.2014.22 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_2s5grfmdez1q_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.