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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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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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  .. image:: /examples_generated/gettingstarted/images/thumb/sphx_glr_00-n2cu_thumb.png
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  :doc:`/examples_generated/gettingstarted/00-n2cu`

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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="ASE allows atomistic calculations to be scripted with different computational codes. In this introductory exercise, we go through the basic concepts and workflow of ASE and will eventually calculate the binding curve of N_2.">

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  .. image:: /examples_generated/gettingstarted/images/thumb/sphx_glr_01-atoms-and-calculators_thumb.png
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  :doc:`/examples_generated/gettingstarted/01-atoms-and-calculators`

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      <div class="sphx-glr-thumbnail-title">Atoms and calculators</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="Manipulating Atoms">

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  .. image:: /examples_generated/gettingstarted/images/thumb/sphx_glr_03-manipulating-atoms_thumb.png
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  :doc:`/examples_generated/gettingstarted/03-manipulating-atoms`

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      <div class="sphx-glr-thumbnail-title">Manipulating Atoms</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="Nanoparticle">

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  .. image:: /examples_generated/gettingstarted/images/thumb/sphx_glr_06-nanoparticle_thumb.png
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  :doc:`/examples_generated/gettingstarted/06-nanoparticle`

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      <div class="sphx-glr-thumbnail-title">Nanoparticle</div>
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Python Examples
---------------

This is a collection of python examples.





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    <div class="sphx-glr-thumbcontainer" tooltip="Examples demonstrating NumPy usage in ASE documentation.">

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  .. image:: /examples_generated/python/images/thumb/sphx_glr_numeric-arrays_thumb.png
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  :doc:`/examples_generated/python/numeric-arrays`

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      <div class="sphx-glr-thumbnail-title">Numeric arrays in Python</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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  .. image:: /examples_generated/python/images/thumb/sphx_glr_whatispython_thumb.png
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  :doc:`/examples_generated/python/whatispython`

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      <div class="sphx-glr-thumbnail-title">What is Python?</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="Finding lattice constants using EOS and the stress tensor">

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  .. image:: /examples_generated/tutorials/images/thumb/sphx_glr_04-lattice_thumb.png
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  :doc:`/examples_generated/tutorials/04-lattice`

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

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  :doc:`/examples_generated/tutorials/acn`

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      <div class="sphx-glr-thumbnail-title">Equilibrating an MD box of acetonitrile</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="In this tutorial we will adsorb C, N and O on 7 different FCC(111) surfaces with 1, 2 and 3 layers and we will use database files to store the results.">

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  .. image:: /examples_generated/tutorials/images/thumb/sphx_glr_adsorbate_db_thumb.png
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  :doc:`/examples_generated/tutorials/adsorbate_db`

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      <div class="sphx-glr-thumbnail-title">Surface adsorption study using the ASE database</div>
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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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  .. image:: /examples_generated/tutorials/images/thumb/sphx_glr_atomization_thumb.png
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  :doc:`/examples_generated/tutorials/atomization`

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      <div class="sphx-glr-thumbnail-title">Atomization energy</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="This is an example of a search for a global optimum geometric configuration using the minima hopping algorithm, along with the Hookean class of constraints. This type of approach is useful in searching for the global optimum position of adsorbates on a surface while enforcing that the adsorbates&#x27; identity is preserved. In short, this example searches for a global optimum configuration using the minima hopping algorithm together with Hookean constraints to preserve molecular identity of an adsorbate.">

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      <div class="sphx-glr-thumbnail-title">Constrained minima hopping (global optimization)</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="Setting up a database --------------------- To construct a database we first need some atomic structures so let&#x27;s quickly create some. As you have seen the ASE command line tool provides many convenient commands and in particular we can use the build command to create some atomic structures. Remember, if you are unsure how to use a particular command you can always append -h to the particular command (ie. ase build -h) to see the help for that particular command.">

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  .. image:: /examples_generated/tutorials/images/thumb/sphx_glr_database_thumb.png
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  :doc:`/examples_generated/tutorials/database`

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      <div class="sphx-glr-thumbnail-title">Introduction to ASE databases</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="Calculating Delta-values">

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  :doc:`/examples_generated/tutorials/delta_values`

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      <div class="sphx-glr-thumbnail-title">Calculating Delta-values</div>
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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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  :doc:`/examples_generated/tutorials/dimensionality`

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      <div class="sphx-glr-thumbnail-title">Dimensionality analysis</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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      <div class="sphx-glr-thumbnail-title">Molecular dynamics</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="Reference: S. Smidstrup, A. Pedersen, K. Stokbro and H. Jonsson, Improved initial guess for minimum energy path calculations &lt;10.1063/1.4878664&gt;, J. Chem. Phys. 140, 214106 (2014).">

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      <div class="sphx-glr-thumbnail-title">NEB with IDPP: |subst|</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="First, do a bulk calculation for different lattice constants:">

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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="This tutorial shows how to use the TIP3P and TIP4P force fields in ASE.">

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  :doc:`/examples_generated/tutorials/tipnp_equil`

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      <div class="sphx-glr-thumbnail-title">Equilibrating a TIPnP Water Box</div>
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   /examples_generated/gettingstarted/index.rst
   /examples_generated/python/index.rst
   /examples_generated/tutorials/index.rst


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

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

      :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>`_