properties.SPAINN.get_stats

SPAINN.get_stats(property: str, divide_by_atoms: bool, remove_atomref: bool) → Tuple[torch.Tensor, torch.Tensor][source]

Statistics of multiple electronic states.

Calculate or access already computed statistics, i.e., mean and standard deviation of a selected property for multiple electronic states. Note: The statistics is seperately computed for every electronic state.

Parameters:

  • divide_by_atoms (dict from property name to bool. If True,) – divide property by number of atoms before calculating statistics.

  • remove_atomref (If true, remove reference values for single atoms) – before calculating stats.

  • key (Key of property, for which statistics is computed or returned (if) – already computed and stored in _stats dictionary).

Returns:

selected property.

Return type:

Dictionary of computed statistics, *i.e*, mean and standard deviation of a