torchani.datasets.filters

Filters to remove unwanted structures from datasets

Filters can be used to remove extremely high-energy or non-converged structures.

Functions

filter_by_high_force	Filter outlier conformations in a dataset, either by force components or force magnitude
filter_by_high_energy_error	Filter conformations for which a model has an excessively high absolute error w.r.t.

torchani.datasets.filters.filter_by_high_force(dataset, criteria='magnitude', threshold=2.0, max_split=2560, delete_inplace=False, verbose=True, device=None)

Filter outlier conformations in a dataset, either by force components or force magnitude

torchani.datasets.filters.filter_by_high_energy_error(dataset, model, threshold=100.0, max_split=2560, delete_inplace=False, verbose=True, device=None)

Filter conformations for which a model has an excessively high absolute error w.r.t. a given ANI model