ANI-2x Release

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.