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

a-Si-24
=======

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

        .. raw:: html
            :file: ../_static/visualisations/a-Si-24.html

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

        A dataset of synthetic amorphous Silicon structures, taken from
        `Signatures of paracrystallinity in amorphous silicon <https://arxiv.org/abs/2407.16681>`__.
        Each structure is the final snapshot from a unique melt-quench MD trajectory. 
        The combined dataset covers a wide range of quench rates and densities, and includes the labels 
        from the MTP :math:`M_{16}^{''}` potential used to generate the structures.
        


.. code-block:: pycon

    >>> from load_atoms import load_dataset
    >>> load_dataset("a-Si-24")
    a-Si-24:
        structures: 3,069
        atoms: 1,317,240
        species:
            Si: 100.00%
        properties:
            per atom: (forces)
            per structure: (energy, label)
    




Citation
--------

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

.. code-block:: latex
    
    @misc{Rosset-24-07,
        title = {Signatures of Paracrystallinity in Amorphous Silicon},
        author = {
            Rosset, Louise A. M. and Drabold, David A. 
            and Deringer, Volker L.
        },
        year = {2024},
        doi = {10.48550/arXiv.2407.16681},
    }


Properties
----------

**Per-atom**:

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

    * - Property
      - Units
      - Type
      - Description
    * - :code:`forces`
      - eV/Å
      - :class:`ndarray(N, 3) <numpy.ndarray>`
      - force vectors (as labelled by MTP)


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

    * - Property
      - Units
      - Type
      - Description
    * - :code:`energy`
      - eV
      - :class:`~float64`
      - energy of the structure (as labelled by MTP)

    * - :code:`label`
      - 
      - :class:`~str`
      - a unique identifier for each structure



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

``a-Si-24`` is imported as an 
:class:`~load_atoms.atoms_dataset.InMemoryAtomsDataset`:

.. dropdown:: Importer script for :code:`a-Si-24`

    .. literalinclude:: ../../../src/load_atoms/database/importers/a_si_24.py
       :language: python



.. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`a-Si-24`

    .. code-block:: yaml

        name: a-Si-24
        year: 2024
        category: Synthetic Data
        minimum_load_atoms_version: 0.3
        description: |
            A dataset of synthetic amorphous Silicon structures, taken from
            `Signatures of paracrystallinity in amorphous silicon <https://arxiv.org/abs/2407.16681>`__.
            Each structure is the final snapshot from a unique melt-quench MD trajectory. 
            The combined dataset covers a wide range of quench rates and densities, and includes the labels 
            from the MTP :math:`M_{16}^{''}` potential used to generate the structures.
        citation: |
            @misc{Rosset-24-07,
                title = {Signatures of Paracrystallinity in Amorphous Silicon},
                author = {
                    Rosset, Louise A. M. and Drabold, David A. 
                    and Deringer, Volker L.
                },
                year = {2024},
                doi = {10.48550/arXiv.2407.16681},
            }
        
        per_atom_properties:
            forces:
                desc: force vectors (as labelled by MTP)
                units: eV/Å
        per_structure_properties:
            energy:
                desc: energy of the structure (as labelled by MTP)
                units: eV
            label:
                desc: a unique identifier for each structure
        
        representative_structure: 10