transform.RemoveOffsets

class transform.RemoveOffsets(*args: Any, **kwargs: Any)[source]

Remove offsets from property based on the mean of the training data and/or the single atom reference calculations.

The mean and/or atomref are automatically obtained from the AtomsDataModule, when it is used. Otherwise, they have to be provided in the init manually.

Parameters:

  • property – The property to add the offsets to.

  • remove_mean – If true, remove mean of the dataset from property.

  • remove_atomrefs – If true, remove single-atom references.

  • is_extensive – Set true if the property is extensive.

  • zmax – Set the maximum atomic number, to determine the size of the atomref tensor.

  • atomrefs – Provide single-atom references directly.

  • property_mean – Provide mean property value / n_atoms.