.. _sphx_glr_examples_generated_external_calculators:

External calculators
====================

Configuring and using calculators using external codes.


.. raw:: html

  <div id='sg-tag-list' class='sphx-glr-tag-list'></div>


.. raw:: html

    <div class="sphx-glr-thumbnails">

.. thumbnail-parent-div-open

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="ASAP is a calculator for doing large-scale classical molecular dynamics within the Atomic Simulation Environment (ASE).">

.. only:: html

  .. image:: /examples_generated/external_calculators/images/thumb/sphx_glr_external_calculators_asap_thumb.png
    :alt:

  :doc:`/examples_generated/external_calculators/external_calculators_asap`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">External calculators - ASAP</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW).">

.. only:: html

  .. image:: /examples_generated/external_calculators/images/thumb/sphx_glr_external_calculators_cp2k_thumb.png
    :alt:

  :doc:`/examples_generated/external_calculators/external_calculators_cp2k`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">External calculators - CP2K</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Many external calculators can be used with ASE, including GPAW_, Abinit_, Vasp_, Siesta_, `Quantum ESPRESSO`_, Asap_, LAMMPS_ , FhiAIMS_, MACE_, and many more, see supported calculators for the full list.">

.. only:: html

  .. image:: /examples_generated/external_calculators/images/thumb/sphx_glr_external_calculators_gpaw_thumb.png
    :alt:

  :doc:`/examples_generated/external_calculators/external_calculators_gpaw`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">External calculators - GPAW</div>
    </div>


.. thumbnail-parent-div-close

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /examples_generated/external_calculators/external_calculators_asap
   /examples_generated/external_calculators/external_calculators_cp2k
   /examples_generated/external_calculators/external_calculators_gpaw