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

Si-GAP-18
=========

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    .. grid-item::

        .. raw:: html
            :file: ../_static/visualisations/Si-GAP-18.html

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

        The complete dataset used to train the `Si-GAP-18 <https://zenodo.org/records/1250555>`_ model
        from `Machine Learning a General-Purpose Interatomic Potential for Silicon <https://doi.org/10.1103/PhysRevX.8.041048>`_.
        The CUR algorithm was used to select representative structures from a larger dataset.
        Energy and force labels were calculated using the PW91 exchange-correlation functional as implemented in :code:`CASTEP`
        (see :code:`II.B: Database` of the paper).
        


.. code-block:: pycon

    >>> from load_atoms import load_dataset
    >>> load_dataset("Si-GAP-18")
    Si-GAP-18:
        structures: 2,475
        atoms: 171,815
        species:
            Si: 100.00%
        properties:
            per atom: (forces)
            per structure: (config_type, cutoff, energy, nneightol)
    


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{Bartok-18-12,
        title = {
            Machine Learning a General-Purpose Interatomic 
            Potential for Silicon
        },
        author = {
            Bart{\'o}k, Albert P. and Kermode, James and Bernstein, 
            Noam and Cs{\'a}nyi, G{\'a}bor
        },
        year = {2018},
        journal = {Physical Review X},
        volume = {8},
        number = {4},
        pages = {041048},
    }


Properties
----------

**Per-atom**:

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

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


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

    * - Property
      - Units
      - Type
      - Description
    * - :code:`energy`
      - eV
      - :class:`~float64`
      - total structure energy (DFT)

    * - :code:`config_type`
      - 
      - :class:`~str`
      - category of structure



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

``Si-GAP-18`` is imported as an 
:class:`~load_atoms.atoms_dataset.InMemoryAtomsDataset`:

.. dropdown:: Importer script for :code:`Si-GAP-18`

    .. literalinclude:: ../../../src/load_atoms/database/importers/si_gap_18.py
       :language: python



.. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`Si-GAP-18`

    .. code-block:: yaml

        name: Si-GAP-18
        year: 2018
        description: |
            The complete dataset used to train the `Si-GAP-18 <https://zenodo.org/records/1250555>`_ model
            from `Machine Learning a General-Purpose Interatomic Potential for Silicon <https://doi.org/10.1103/PhysRevX.8.041048>`_.
            The CUR algorithm was used to select representative structures from a larger dataset.
            Energy and force labels were calculated using the PW91 exchange-correlation functional as implemented in :code:`CASTEP`
            (see :code:`II.B: Database` of the paper).
        category: Potential Fitting
        minimum_load_atoms_version: 0.2
        citation: |
            @article{Bartok-18-12,
                title = {
                    Machine Learning a General-Purpose Interatomic 
                    Potential for Silicon
                },
                author = {
                    Bart{\'o}k, Albert P. and Kermode, James and Bernstein, 
                    Noam and Cs{\'a}nyi, G{\'a}bor
                },
                year = {2018},
                journal = {Physical Review X},
                volume = {8},
                number = {4},
                pages = {041048},
            }
        license: CC BY-NC-SA 4.0
        representative_structure: 1283
        per_atom_properties:
            forces:
                desc: force vectors (DFT)
                units: eV/Å
        per_structure_properties:
            energy:
                desc: total structure energy (DFT)
                units: eV
            config_type:
                desc: category of structure
        
        
        # TODO: remove after Dec 2024
        # backwards compatability: unused as of 0.3.0
        files:
             - url: https://zenodo.org/record/1250555/files/libAtoms/silicon-testing-framework-v1.0.zip
               hash: 97eb063f9655
        processing:
             - UnZip
             - SelectFile:
                   file: libAtoms-silicon-testing-framework-fc252cb/models/GAP/gp_iter6_sparse9k.xml.xyz
             - ReadASE
             - Rename:
                   DFT_force: forces
                   dft_force: forces
                   DFT_energy: energy
                   dft_energy: energy