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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 text was updated successfully, but these errors were encountered:
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?
The text was updated successfully, but these errors were encountered: