.. _tutorial_pbc:

Periodic boundary conditions
==========================================

MLatom currently supports calculations with periodic boundary conditions (PBC) only for ANI-type models (user-trained and :ref:`universal models <tutorial_universalml>` such as ANI-1ccx, ANI-2x but not their D4-corrected variants).

.. warning::

    It is experimental option not extensively tested in simulations. No guarantees it works as you expect.
    We will be very thankful if you tell us about any problems and give suggestions by :ref:`contacting us <contact>` on Slack or by email.
    
Tutorial
-----------

Get started with examples on how to use it (:download:`notebook file <tutorial_files/pbc.ipynb>`):

.. raw:: html
   :file: tutorial_files/pbc.html

Limitations
-----------

- Only ANI-type models:

    - universal ANI models ANI-1ccx, ANI-1xnr, ANI-2x
    - user-trained ANI-type machine learning potentials (only for making predictions)
    
API references
--------------

- :attr:`mlatom.data.molecule.pbc`
- :attr:`mlatom.data.molecule.cell`
- :meth:`mlatom.data.molecule.proliferate`
- :meth:`mlatom.data.molecular_database.proliferate`