.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples_generated/dimensionality/dimensionality.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_examples_generated_dimensionality_dimensionality.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_examples_generated_dimensionality_dimensionality.py:


.. _dim_examples:

=======================
Dimensionality analysis
=======================

This is a example of analysis of the dimensionality of a structure using
the :func:`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.

The example below creates a layered :mol:`MoS_2` structure and analyzes its
dimensionality.

.. GENERATED FROM PYTHON SOURCE LINES 17-36

.. code-block:: Python


    import ase.build
    from ase.geometry.dimensionality import analyze_dimensionality
    from ase.visualize import view

    atoms = ase.build.mx2(formula='MoS2', kind='2H', a=3.18, thickness=3.19)
    atoms.cell[2, 2] = 7.0
    atoms.set_pbc((1, 1, 1))
    atoms *= 3

    intervals = analyze_dimensionality(atoms, method='RDA')
    m = intervals[0]
    print(sum([e.score for e in intervals]))
    print(m.dimtype, m.h, m.score, m.a, m.b)

    atoms.set_tags(m.components)
    # Visualize the structure
    # view(atoms)





.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    1.0
    2D (0, 0, 3, 0) 0.9671801741460148 0.9390120940780232 1.8142857142857145




.. GENERATED FROM PYTHON SOURCE LINES 37-43

Coloring the atoms by their tags shows the distinct bonded clusters, which in
this case are separate layers.

Each component in the material can be extracted, or "*isolated*",
using the :func:`ase.geometry.dimensionality.isolate_components` function as
the example below demonstrates.

.. GENERATED FROM PYTHON SOURCE LINES 43-71

.. code-block:: Python


    import numpy as np

    import ase.build
    from ase import Atoms
    from ase.geometry.dimensionality import isolate_components
    from ase.visualize import view

    # build two slabs of different types of MoS2
    rep = [4, 4, 1]
    a = ase.build.mx2(formula='MoS2', kind='2H', a=3.18, thickness=3.19) * rep
    b = ase.build.mx2(formula='MoS2', kind='1T', a=3.18, thickness=3.19) * rep
    positions = np.concatenate([a.get_positions(), b.get_positions() + [0, 0, 7]])
    numbers = np.concatenate([a.numbers, b.numbers])
    cell = a.cell
    atoms = Atoms(numbers=numbers, positions=positions, cell=cell, pbc=[1, 1, 1])
    atoms.cell[2, 2] = 14.0

    # isolate each component in the whole material
    result = isolate_components(atoms)
    print('counts:', [(k, len(v)) for k, v in sorted(result.items())])

    for dim, components in result.items():
        for atoms in components:
            print(dim)
            # Visualize the structure
            # view(atoms, block=True)





.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    counts: [('2D', 2)]
    2D
    2D




.. GENERATED FROM PYTHON SOURCE LINES 72-92

The method is described in the article:

 | P.M. Larsen, M. Pandey, M. Strange, and K. W. Jacobsen
 | "Definition of a scoring parameter to identify
 | low-dimensional materials components"
 | Phys. Rev. Materials 3 034003, 2019
 | :doi:`10.1103/PhysRevMaterials.3.034003`

A preprint is available :arxiv:`here <1808.02114>`.

.. seealso::

   More examples here: `Dimensionality analysis of ICSD and COD databases
   <https://cmr.fysik.dtu.dk/lowdim/lowdim.html>`_.


.. autofunction:: ase.geometry.dimensionality.analyze_dimensionality
  :noindex:
.. autofunction:: ase.geometry.dimensionality.isolate_components
  :noindex:


.. _sphx_glr_download_examples_generated_dimensionality_dimensionality.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

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

      :download:`Download Jupyter notebook: dimensionality.ipynb <dimensionality.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: dimensionality.py <dimensionality.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: dimensionality.zip <dimensionality.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

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