The main paper associated with ANI-2x is trained with the wB97X/631Gd level of theory.
Additional levels of theory were also computed in some subsequent papers (e.g., see https://zenodo.org/records/10108942), each stored in separate files
wB97X/631Gd (data used to train model in the ANI-2x paper)
wB97X/def2TZVPP
wB97MD3BJ/def2TZVPP
wB97MV/def2TZVPP
B973c/def2mTZVP
The available properties in each file is a bit different (some do not include forces, some do), so the question is do we want to curate these as well?
The main paper associated with ANI-2x is trained with the wB97X/631Gd level of theory.
Additional levels of theory were also computed in some subsequent papers (e.g., see https://zenodo.org/records/10108942), each stored in separate files
The available properties in each file is a bit different (some do not include forces, some do), so the question is do we want to curate these as well?