.. This file is autogenerated by dev/scripts/generate_page.py

AC-2D-22
========

.. grid:: 1 1 2 2
    
    .. grid-item::

        .. raw:: html
            :file: ../_static/visualisations/AC-2D-22.html

    .. grid-item::
        :class: info-card

        Amorphous, 2D graphene structures generated using a Monte Carlo bond-switching algorithm,
        as described in Figure 3 of the paper: `Exploring the Configurational Space of Amorphous Graphene with Machine-Learned Atomic Energies <https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc04326b>`_.
        Files are downloaded from `Zenodo <https://zenodo.org/records/7221166>`_.
        


.. code-block:: pycon

    >>> from load_atoms import load_dataset
    >>> load_dataset("AC-2D-22")
    AC-2D-22:
        structures: '150'
        atoms: 30,000
        species:
            C: 100.00%
        properties:
            per atom: (forces, local_energy, nn_local_energy)
            per structure: (beta, config, criterion)
    


License
-------

This dataset is licensed under the `CC BY-NC-SA 4.0 <https://creativecommons.org/licenses/by-nc-sa/4.0/deed.en>`_ license.


Citation
--------

If you use this dataset in your work, please cite the following:

.. code-block:: latex
    
    @article{El-Machachi-22-10,
      title = {
        Exploring the Configurational Space of Amorphous 
        Graphene with Machine-Learned Atomic Energies
      },
      author = {
        {El-Machachi}, Zakariya and Wilson, Mark and Deringer, Volker L.
      },
      year = {2022},
      journal = {Chemical Science},
      doi = {10.1039/D2SC04326B}
    }


Properties
----------

**Per-atom**:

.. list-table::
    :header-rows: 1

    * - Property
      - Units
      - Type
      - Description
    * - :code:`forces`
      - eV/Å
      - :class:`ndarray(N, 3) <numpy.ndarray>`
      - force vectors (C-GAP-17)

    * - :code:`local_energy`
      - eV
      - :class:`ndarray(N,) <numpy.ndarray>`
      - local energy of each atom (C-GAP-17)

    * - :code:`nn_local_energy`
      - eV
      - :class:`ndarray(N,) <numpy.ndarray>`
      - average nearest neighbour local energy (C-GAP-17)


**Per-structure**:
    
.. list-table::
    :header-rows: 1

    * - Property
      - Units
      - Type
      - Description
    * - :code:`beta`
      - 1/eV
      - :class:`~float`
      - β used for MC bond-switching

    * - :code:`criterion`
      - 
      - :class:`~str`
      - energy term used in MC criterion

    * - :code:`config`
      - 
      - :class:`~str`
      - type of the structure (paracrystalline | CRN)



Miscellaneous information
-------------------------

``AC-2D-22`` is imported as an 
:class:`~load_atoms.atoms_dataset.InMemoryAtomsDataset`:

.. dropdown:: Importer script for :code:`AC-2D-22`

    .. literalinclude:: ../../../src/load_atoms/database/importers/ac_2d_22.py
       :language: python



.. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`AC-2D-22`

    .. code-block:: yaml

        name: AC-2D-22
        year: 2022
        category: Synthetic Data
        license: CC BY-NC-SA 4.0
        minimum_load_atoms_version: 0.2
        description: |
            Amorphous, 2D graphene structures generated using a Monte Carlo bond-switching algorithm,
            as described in Figure 3 of the paper: `Exploring the Configurational Space of Amorphous Graphene with Machine-Learned Atomic Energies <https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc04326b>`_.
            Files are downloaded from `Zenodo <https://zenodo.org/records/7221166>`_.
        citation: |
            @article{El-Machachi-22-10,
              title = {
                Exploring the Configurational Space of Amorphous 
                Graphene with Machine-Learned Atomic Energies
              },
              author = {
                {El-Machachi}, Zakariya and Wilson, Mark and Deringer, Volker L.
              },
              year = {2022},
              journal = {Chemical Science},
              doi = {10.1039/D2SC04326B}
            }
        per_atom_properties:
            forces:
                desc: force vectors (C-GAP-17)
                units: eV/Å
            local_energy:
                desc: local energy of each atom (C-GAP-17)
                units: eV
            nn_local_energy:
                desc: average nearest neighbour local energy (C-GAP-17)
                units: eV
        per_structure_properties:
            beta:
                desc: β used for MC bond-switching
                units: 1/eV
            criterion:
                desc: energy term used in MC criterion
            config:
                desc: type of the structure (paracrystalline | CRN)
        representative_structure: 61
        
        # TODO: remove after Dec 2024
        # backwards compatability: unused as of 0.3.0
        files:
             - url: https://zenodo.org/record/7221166/files/data.tar.gz
               hash: 023de5805f15
        processing:
             - Custom:
                   id: AC-2D-22