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.. _dimtutorial:
=======================
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.
.. literalinclude:: dimexample.py
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.
.. literalinclude:: isolation_example.py
The method is described in the article:
| P.M. Larsen, M. Pandey, M. Strange, and K. W. Jacobsen
| :doi:`Definition of a scoring parameter to identify low-dimensional materials components <10.1103/PhysRevMaterials.3.034003>`
| Phys. Rev. Materials 3 034003, 2019
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
.. autofunction:: ase.geometry.dimensionality.isolate_components
|
