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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