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

C-GAP-20U
=========

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

        .. raw:: html
            :file: ../_static/visualisations/C-GAP-20U.html

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

        The complete dataset used for training the 
        `C-GAP-20U <https://pubs.aip.org/aip/jcp/article/153/3/034702/1062660/An-accurate-and-transferable-machine-learning>`_
        interatomic potential for carbon.
        Suitably converged labels were obtained with revised DFT settings, see `CAM.840-6 <https://doi.org/10.17863/CAM.84096>`_.
        


.. code-block:: pycon

    >>> from load_atoms import load_dataset
    >>> load_dataset("C-GAP-20U")
    C-GAP-20U:
        structures: 6,088
        atoms: 400,275
        species:
            C: 100.00%
        properties:
            per atom: (forces)
            per structure: (config_type, energy, free_energy, stress, virial)
    


License
-------

This dataset is licensed under the `GPLv3 <https://www.gnu.org/licenses/gpl-3.0.html>`_ license.


Citation
--------

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

.. code-block:: latex
    
    @article{Rowe-20-07,
        title = {An Accurate and Transferable Machine Learning Potential for Carbon},
        author = {Rowe, Patrick and Deringer, Volker L. and Gasparotto, Piero and Cs{\'a}nyi, G{\'a}bor and Michaelides, Angelos},
        year = {2020},
        journal = {The Journal of Chemical Physics},
        volume = {153},
        number = {3},
        pages = {034702},
        doi = {10.1063/5.0005084},
    }


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:`free_energy`
      - eV
      - :class:`~float64`
      - total structure free energy (DFT)

    * - :code:`virial`
      - eV
      - :class:`ndarray(3, 3) <numpy.ndarray>`
      - virial stress tensor (DFT)

    * - :code:`stress`
      - eV Å\ :math:`{}^{-3}`
      - :class:`ndarray(3, 3) <numpy.ndarray>`
      - | stress tensor (DFT)
        | (:code:`- virial / cell.volume`)
        

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



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

``C-GAP-20U`` is imported as an 
:class:`~load_atoms.atoms_dataset.InMemoryAtomsDataset`:

.. dropdown:: Importer script for :code:`C-GAP-20U`

    .. literalinclude:: ../../../src/load_atoms/database/importers/c_gap_20u.py
       :language: python



.. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`C-GAP-20U`

    .. code-block:: yaml

        name: C-GAP-20U
        year: 2020
        description: |
            The complete dataset used for training the 
            `C-GAP-20U <https://pubs.aip.org/aip/jcp/article/153/3/034702/1062660/An-accurate-and-transferable-machine-learning>`_
            interatomic potential for carbon.
            Suitably converged labels were obtained with revised DFT settings, see `CAM.840-6 <https://doi.org/10.17863/CAM.84096>`_.
        category: Potential Fitting
        minimum_load_atoms_version: 0.2
        citation: |
            @article{Rowe-20-07,
                title = {An Accurate and Transferable Machine Learning Potential for Carbon},
                author = {Rowe, Patrick and Deringer, Volker L. and Gasparotto, Piero and Cs{\'a}nyi, G{\'a}bor and Michaelides, Angelos},
                year = {2020},
                journal = {The Journal of Chemical Physics},
                volume = {153},
                number = {3},
                pages = {034702},
                doi = {10.1063/5.0005084},
            }
        license: GPLv3
        per_atom_properties:
            forces:
                desc: force vectors (DFT)
                units: eV/Å
        per_structure_properties:
            energy:
                desc: total structure energy (DFT)
                units: eV
            free_energy:
                desc: total structure free energy (DFT)
                units: eV
            virial:
                desc: virial stress tensor (DFT)
                units: eV
            stress:
                desc: |
                    | stress tensor (DFT)
                    | (:code:`- virial / cell.volume`)
                units: eV Å\ :math:`{}^{-3}`
            config_type:
                desc: category of structure
        
        
        # TODO: remove after Dec 2024
        # backwards compatability: unused as of 0.3.0
        files:
             - name: C-GAP-20U.xyz
               hash: da0462802df1