Curated ANI-2x Dataset:

1000 conformer test set, version "nc_1000_v0":

This provides a curated hdf5 file for a subset of the ANI-2x dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This dataset contains 1000 total conformers, for 101 unique entries, useful for testing (note, conformers are paritioned into entries based on the array of atomic species appearing in sequence in the source data file). 

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:

• https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module

This curated dataset was generated using the modelforge software at commit c5c7153:

• Link to the source code at this commit: https://github.com/choderalab/modelforge/tree/c5c7153e06172fe8e6f25015250ecb5db05655cc
• Link to the script file used to generate the dataset: https://github.com/choderalab/modelforge/blob/c5c7153e06172fe8e6f25015250ecb5db05655cc/modelforge/curation/scripts/curate_spice2.py 

Source Dataset:

Citations:

ANI-2x publication:

• Devereux, C, Zubatyuk, R., Smith, J. et al. "Extending the applicability of the ANI deep learning molecular potential to sulfur and halogens." Journal of Chemical Theory and Computation 16.7 (2020): 4192-4202. https://doi.org/10.1021/acs.jctc.0c00121

Source dataset, released with CC Attribution 4.0 International license:

• Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., & Barros, K. (2023). ANI-2x Release [Data set]. Zenodo. https://doi.org/10.5281/zenodo.10108942