Published November 14, 2023
| Version v1
Dataset
Open
ANI-2x Release
Creators
-
1.
University of Florida
-
2.
Carnegie Mellon University
-
3.
Nvidia (United States)
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4.
Los Alamos National Laboratory
Description
ANI-2x Data Set
The ANI-2x data set of density function theory properties for small organic molecules containing H, C, N, O, S, F, and Cl at the following levels of theory:
- wB97X/631Gd (data used to train model in the ANI-2x paper)
- wB97X/def2TZVPP
- wB97MD3BJ/def2TZVPP
- wB97MV/def2TZVPP
- B973c/def2mTZVP
The sample data loader script provides an example of how to access the contents of the data sets using h5py.
View the supplementary information for more information on the formatting and contents of the data sets.
This data is a part of the ANI family of datasets. ANI1x and ANI1ccx can be found through the following link: https://github.com/aiqm/ANI1x_datasets
Details on the generation of this data can be found in the ANI-2x paper.
Files
supplementary_information.pdf
Files
(23.6 GB)
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3.7 GB | Download |
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5.2 GB | Download |
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664 Bytes | Download |
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Additional details
Related works
- Is part of
- Publication: 10.1021/acs.jctc.0c00121 (DOI)
Dates
- Available
-
2023-11-14
References
- Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens Christian Devereux, Justin S. Smith, Kate K. Huddleston, Kipton Barros, Roman Zubatyuk, Olexandr Isayev, and Adrian E. Roitberg Journal of Chemical Theory and Computation 2020 16 (7), 4192-4202 DOI: 10.1021/acs.jctc.0c00121