nequip.data.transforms
######################

Data transforms convert the raw data from the :class:`~nequip.data.dataset.AtomicDataset` to include information necessary for the model to make predictions and perform training. For example, datasets do not usually come with neighborlists, so the :class:`~nequip.data.transforms.NeighborListTransform` is required to convert raw data that only contains positions and energy (and force) labels to additionally include a neighborlist necessary for the model to make predictions.

.. autoclass:: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper
    :members:

.. autoclass:: nequip.data.transforms.NeighborListTransform
    :members:

.. autoclass:: nequip.data.transforms.VirialToStressTransform
    :members:

.. autoclass:: nequip.data.transforms.StressSignFlipTransform
    :members:

.. autoclass:: nequip.data.transforms.AddNaNStressTransform
    :members: