.. _architecture-gap:

GAP
===

This is an implementation of the sparse Gaussian Approximation Potential
(GAP) :footcite:p:`bartok_representing_2013` using Smooth Overlap of Atomic Positions
(SOAP) :footcite:p:`bartok_gaussian_2010` implemented in `featomic <FEATOMIC_>`_.

.. _FEATOMIC: https://github.com/Luthaf/featomic

The GAP model in metatrain can only train on CPU, but evaluation
is also supported on GPU.

.. _architecture-gap_installation:

Installation
------------

To install this architecture along with the ``metatrain`` package, run:

.. code-block:: bash

    pip install metatrain[gap]

where the square brackets indicate that you want to install the optional
dependencies required for ``gap``.

.. _architecture-gap_default_hypers:

Default Hyperparameters
-----------------------

The description of all the hyperparameters used in ``gap`` is provided
further down this page. However, here we provide you with a yaml file containing all
the default hyperparameters, which might be convenient as a starting point to
create your own hyperparameter files:

.. literalinclude:: ../default_hypers/gap-default-hypers.yaml
   :language: yaml

.. _architecture-gap_model_hypers:

Model hyperparameters
------------------------

The parameters that go under the ``architecture.model`` section of the config file
are the following:

.. container:: mtt-hypers-remove-classname

    ..

        .. autoattribute:: metatrain.gap.documentation.ModelHypers.soap

        .. autoattribute:: metatrain.gap.documentation.ModelHypers.krr

        .. autoattribute:: metatrain.gap.documentation.ModelHypers.zbl



with the following definitions needed to fully understand some of the parameters:

.. autoclass:: metatrain.gap.documentation.KRRHypers
    :members:
    :undoc-members:

.. autoclass:: metatrain.gap.documentation.SOAPHypers
    :members:
    :undoc-members:

.. autoclass:: metatrain.gap.documentation.SOAPCutoffHypers
    :members:
    :undoc-members:

.. autoclass:: metatrain.gap.documentation.SOAPCutoffSmoothingHypers
    :members:
    :undoc-members:

.. autoclass:: metatrain.gap.documentation.SOAPDensityHypers
    :members:
    :undoc-members:

.. autoclass:: metatrain.gap.documentation.SOAPDensityScalingHypers
    :members:
    :undoc-members:

.. autoclass:: metatrain.gap.documentation.SOAPBasisHypers
    :members:
    :undoc-members:

.. autoclass:: metatrain.gap.documentation.SOAPBasisRadialHypers
    :members:
    :undoc-members:

.. _architecture-gap_trainer_hypers:

Trainer hyperparameters
-------------------------

The parameters that go under the ``architecture.trainer`` section of the config file
are the following:

.. container:: mtt-hypers-remove-classname

    ..

        .. autoattribute:: metatrain.gap.documentation.TrainerHypers.regularizer

        .. autoattribute:: metatrain.gap.documentation.TrainerHypers.regularizer_forces



.. _architecture-gap_references:

References
----------

.. footbibliography::