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ceriottm committed Mar 19, 2024
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.. _examples:

Examples
========

This page lists a few examples of visualizations based on chemiscope.
Rather than providing a demonstration of a scientifc application, as for the
examples on `the main page <http://chemiscope.org>`_, these examples
consist in short Python scripts that demonstrate how to make a chemiscope
viewer file that uses some particular features (e.g. atom coloring or shape
visualization).


.. raw:: html

<h2>Trajectory data</h2>

.. figure:: img/example_pca.png
:align: center

Trajectory data from a MD simulation of allyl alcohol, including
visualization of force data

.. literalinclude:: ../../python/examples/trajectory.py
:language: python


.. raw:: html

<h2>Structure-property maps</h2>

.. figure:: img/example_md.png
:align: center

PCA map of the atomic environments in a dataset of allyl alcohol configurations

.. literalinclude:: ../../python/examples/structure_map.py
:language: python


.. raw:: html

<h2>Color atoms by property</h2>

.. figure:: img/example_colors.png
:align: center

Atom coloring based on the values of a local property

.. literalinclude:: ../../python/examples/colors.py
:language: python


.. raw:: html

<h2>Add shapes to visualize data</h2>

.. figure:: img/example_shapes.png
:align: center

Visualization of atomic and molecular data using vectors, ellipsoids ... and more

.. literalinclude:: ../../python/examples/shapes.py
:language: python

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