.. _sphx_glr_examples_dispersion:

Dispersion Interactions
=======================

Examples demonstrating GPU-accelerated computation of DFT-D3
dispersion corrections with environment-dependent C6 coefficients.

These examples show how to:

* Compute dispersion energies and forces for molecules
* Process batches of crystal structures
* Integrate with PyTorch for differentiable workflows



.. raw:: html

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

.. thumbnail-parent-div-open

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to compute the DFT-D3 dispersion energy and forces for a single molecular system using GPU-accelerated kernels.">

.. only:: html

  .. image:: /examples/dispersion/images/thumb/sphx_glr_01_dftd3_molecule_thumb.png
    :alt:

  :doc:`/examples/dispersion/01_dftd3_molecule`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">DFT-D3 Dispersion Correction for a Molecule</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates GPU-accelerated DFT-D3 calculations for batches of periodic crystal structures. Batch processing is essential for high-throughput computational materials screening and allows efficient parallelization across multiple structures simultaneously.">

.. only:: html

  .. image:: /examples/dispersion/images/thumb/sphx_glr_02_dftd3_batch_crystals_thumb.png
    :alt:

  :doc:`/examples/dispersion/02_dftd3_batch_crystals`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">DFT-D3 Dispersion Correction for Batched Crystals</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to compute the DFT-D3 dispersion energy and forces for a single molecular system using the JAX API with GPU-accelerated Warp kernels.">

.. only:: html

  .. image:: /examples/dispersion/images/thumb/sphx_glr_03_jax_dftd3_molecule_thumb.png
    :alt:

  :doc:`/examples/dispersion/03_jax_dftd3_molecule`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">JAX DFT-D3 Dispersion Correction for a Molecule</div>
    </div>


.. thumbnail-parent-div-close

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /examples/dispersion/01_dftd3_molecule
   /examples/dispersion/02_dftd3_batch_crystals
   /examples/dispersion/03_jax_dftd3_molecule