Dataset
ANI-1x
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| Name | ANI-1x |
|---|---|
| Extended ID | ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0 |
| Description | ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed. |
| Authors |
Justin S. Smith Roman Zubatyuk Benjamin Nebgen Nicholas Lubbers Kipton Barros Adrian E. Roitberg Olexandr Isayev Sergei Tretiak |
| DOI |
10.60732/dd0270c8
https://commons.datacite.org/doi.org/10.60732/dd0270c8 https://doi.datacite.org/dois/10.60732%2Fdd0270c8 https://doi.org/10.60732/dd0270c8 Cite as: Smith, J. S., Zubatyuk, R., Nebgen, B., Lubbers, N., Barros, K., Roitberg, A. E., Isayev, O., and Tretiak, S. "ANI-1x." ColabFit, 2023. https://doi.org/10.60732/dd0270c8. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (30.3%) H (47.63%) N (13.32%) O (8.75%) |
| Number of Configurations | 4,956,005 |
| Number of Atoms | 75,700,481 |
| Links |
https://doi.org/10.6084/m9.figshare.c.4712477.v1 https://doi.org/10.1038/s41597-020-0473-z https://doi.org/10.1063/1.5023802 https://doi.org/10.1038/s41467-019-10827-4 https://doi.org/10.1126/sciadv.aav6490 https://github.com/aiqm/ANI1x_datasets |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_ko3rpzre7bea_0 |
| Files | colabfitspec.json |
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