Download Dataset XYZ file

Name ANI-1x
Extended ID ANI-1x_SmithZubatyukNebgenLubbersBarrosRoitbergIsayevTretiak__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

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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (30.3%)
H (47.63%)
N (13.32%)
O (8.75%)
Number of Data Objects 4,956,005
Number of Configurations 4,956,005
Number of Atoms 75,700,481
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_ko3rpzre7bea_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.