Dataset
ANI-1
Species content of dataset
| Name | ANI-1 |
|---|---|
| Extended ID | ANI-1__Smith-Isayev-Roitberg__DS_p4evspy1ntcs_0 |
| Description | ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 dataset, each molecule containing between 1 and 8 heavy atoms, with atomic species limited to C, N and O. Configuration sets are included for standard and high energy (defined as energies greater than 275 kcal*mol-1 higher than the lowest energy conformer) conformations, and, within these, number of heavy atoms per molecule. |
| Authors |
Justin S. Smith Olexandr Isayev Adrian E. Roitberg |
| DOI |
10.60732/a57b3cb3
https://commons.datacite.org/doi.org/10.60732/a57b3cb3 https://doi.datacite.org/dois/10.60732%2Fa57b3cb3 https://doi.org/10.60732/a57b3cb3 Cite as: Smith, J. S., Isayev, O., and Roitberg, A. E. "ANI-1." ColabFit, 2017. https://doi.org/10.60732/a57b3cb3. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
C (30.52%)
H (55.32%) N (8.47%) O (5.69%) |
| Number of Configurations | 24,389,594 |
| Number of Atoms | 392,138,641 |
| Publication Link | https://doi.org/10.1038/sdata.2017.193 |
| Data Source Link | https://doi.org/10.6084/m9.figshare.c.3846712.v1 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_p4evspy1ntcs_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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