transform.AddOffsets

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

Add offsets to 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.

Hint

Place this postprocessor after casting to float64 for higher numerical precision.

Parameters:

  • property – The property to add the offsets to.

  • add_mean – If true, add mean of the dataset.

  • add_atomrefs – If true, add 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.