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Examples
========

This directory contains examples of how to use ASE.

For running the examples install ase.

.. code-block:: bash

    pip install ase

Some more advanced examples might need additional packages.





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    <div class="sphx-glr-thumbcontainer" tooltip="This is a example of analysis of the dimensionality of a structure using the ase.geometry.dimensionality.analyze_dimensionality function. This is useful for finding low-dimensional materials, such as 1D chain-like structures, 2D layered structures, or structures with multiple dimensionality types, such as 1D+3D.">

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  .. image:: /examples_generated/dimensionality/images/thumb/sphx_glr_dimensionality_thumb.png
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  :ref:`sphx_glr_examples_generated_dimensionality_dimensionality.py`

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      <div class="sphx-glr-thumbnail-title">Dimensionality analysis</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="First, do a bulk calculation for different lattice constants:">

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  :ref:`sphx_glr_examples_generated_eos_plot_ag_eos.py`

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      <div class="sphx-glr-thumbnail-title">Equation of state (EOS)</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="Finding lattice constants using EOS and the stress tensor">

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  :ref:`sphx_glr_examples_generated_findlatticeconstants_04-lattice.py`

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      <div class="sphx-glr-thumbnail-title">Finding lattice constants using EOS and the stress tensor</div>
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Introduction Examples
---------------------

This is a collection of starting examples.
It contains the introduction example of ase, including an introduction to the aoms object, how to read and write structures, adding a calculator, relax structures, visualize and run molecular dynamics.





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    <div class="sphx-glr-thumbcontainer" tooltip="This section gives a quick (and incomplete) overview of what ASE can do. You can download the code shown in this tutorial (and others in the same style) as python scripts or jupyter notebooks at the bottom of this page.">

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  :ref:`sphx_glr_examples_generated_gettingstarted_00-n2cu.py`

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      <div class="sphx-glr-thumbnail-title">ASE Introduction: Nitrogen on copper</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="  These examples can be run without asap3 installed. In that case,   ASE’s Python implementation of the EMT calculator can be used instead, but it   is much slower.">

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  :ref:`sphx_glr_examples_generated_md_md.py`

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      <div class="sphx-glr-thumbnail-title">Molecular dynamics</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="Goals =====">

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  :ref:`sphx_glr_examples_generated_md_acetonit_acn.py`

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      <div class="sphx-glr-thumbnail-title">Equilibrating an MD box of acetonitrile</div>
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ASE Tutorials
-------------

This is a collection of more advanced tutorials for ASE.





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    <div class="sphx-glr-thumbcontainer" tooltip="The following script will calculate the atomization energy of a nitrogen molecule.">

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  :ref:`sphx_glr_examples_generated_tutorials_atomization.py`

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      <div class="sphx-glr-thumbnail-title">Atomization energy</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="This section will give a very brief introduction to the Python language.">

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  :ref:`sphx_glr_examples_generated_whatispython_whatispython.py`

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      <div class="sphx-glr-thumbnail-title">What is Python?</div>
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.. toctree::
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   /examples_generated/dimensionality/index.rst
   /examples_generated/eos/index.rst
   /examples_generated/findlatticeconstants/index.rst
   /examples_generated/gettingstarted/index.rst
   /examples_generated/md/index.rst
   /examples_generated/md_acetonit/index.rst
   /examples_generated/tutorials/index.rst
   /examples_generated/whatispython/index.rst


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      :download:`Download all examples in Python source code: examples_generated_python.zip </examples_generated/examples_generated_python.zip>`

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      :download:`Download all examples in Jupyter notebooks: examples_generated_jupyter.zip </examples_generated/examples_generated_jupyter.zip>`


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