.. _userdoc-how-to-property-selection:

Property Selection
==================

This examples shows how to only compute a subset of properties for each sample
with a given featomic representation. In particular, we will use the SOAP power
spectrum representation, and select the most significant features within a
single block using farthest point sampling (FPS). We will run the calculation
for all atomic systems stored in a file, the path to which should be given as
the first command line argument.

This is useful if we are interested in the contribution of individual features
to the result, or if we want to reduce the computational cost by using only
part of the features for our model.

The first part of this example repeats the :ref:`userdoc-how-to-computing-soap`,
so we suggest that you read it initially.

We will use the implementation of Farthest Point Sampling from scikit-matter,
if you want to learn more have a look at the
`scikit-matter documentation <https://scikit-matter.readthedocs.io/en/latest/>`_.

You can obtain a testing dataset from our :download:`website <../../static/dataset.xyz>`.

.. tabs::

    .. group-tab:: Python

        .. container:: sphx-glr-footer sphx-glr-footer-example

            .. container:: sphx-glr-download sphx-glr-download-python

                :download:`Download Python source code for this example: property-selection.py <../examples/property-selection.py>`

            .. container:: sphx-glr-download sphx-glr-download-jupyter

                :download:`Download Jupyter notebook for this example: property-selection.ipynb <../examples/property-selection.ipynb>`

        .. include:: ../examples/property-selection.rst
            :start-after: start-body
            :end-before: end-body

    .. group-tab:: Rust

        To be done

    .. group-tab:: C++

        To be done

    .. group-tab:: C

        To be done