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Support for multiple levels of theory in ANI2x #89

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chrisiacovella opened this issue Mar 28, 2024 · 0 comments
Open

Support for multiple levels of theory in ANI2x #89

chrisiacovella opened this issue Mar 28, 2024 · 0 comments

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@chrisiacovella
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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?

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