:orphan:

Examples
========

Here is a collection of examples that may prove useful. These examples can be viewed in the gallery below, or can be viewed on Github:

* `Example 1 <https://github.com/cersonsky-lab/AniSOAP/blob/main/notebooks/example01_invariances_of_powerspectrum_test.ipynb>`_
* `Example 2 <https://github.com/cersonsky-lab/AniSOAP/blob/main/notebooks/example02_learn_benzene.ipynb>`_

The 1st example is a minimal example demonstrating the various ways creating an AniSOAP vector from an ase.Atoms object, either via taking manual Clebsch-Gordan products of the expansion coefficients, or via the `power-spectrum` convenience methods. It also demonstrates the rotational and translational invariance.

The 2nd example is an example demonstrating how AniSOAP can be used to coarse-grain benzene and learn benzene crystal energies through linear regression.

.. Note::
  
  More tutorials are currently being developed.  Stay tuned!


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    <div class="sphx-glr-thumbcontainer" tooltip="1. How to read ellipsoidal frames from .xyz file. 2. How to convert ellipsoidal frames to AniSOAP vectors, via the power_spectrum convenience method and via manual calculations and combinations of expansion coefficients. We also demonstrate the Translational and Rotational invariance of these representations. 3. How to create ellipsoidal frames with ase.Atoms.">

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  .. image:: /auto_examples/images/thumb/sphx_glr_example01_invariances_of_powerspectrum_test_thumb.png
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  :doc:`/auto_examples/example01_invariances_of_powerspectrum_test`

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      <div class="sphx-glr-thumbnail-title">Example 1: Creating AniSOAP vectors from ellipsoidal frames.</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="1. How to read ellipsoidal frames from .xyz file. 2. How to convert ellipsoidal frames to AniSOAP vectors. 3. How to use these frames in machine learning models.">

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  .. image:: /auto_examples/images/thumb/sphx_glr_example02_learn_benzene_thumb.png
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  :doc:`/auto_examples/example02_learn_benzene`

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      <div class="sphx-glr-thumbnail-title">Example 2: Machine-learning benzene energies.</div>
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.. toctree::
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   /auto_examples/example01_invariances_of_powerspectrum_test
   /auto_examples/example02_learn_benzene


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      :download:`Download all examples in Python source code: auto_examples_python.zip </auto_examples/auto_examples_python.zip>`

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      :download:`Download all examples in Jupyter notebooks: auto_examples_jupyter.zip </auto_examples/auto_examples_jupyter.zip>`


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    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_