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

C-GAP-17
========

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    .. grid-item::

        .. raw:: html
            :file: ../_static/visualisations/C-GAP-17.html

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

        The complete dataset and labels used to train and test the `C-GAP-17 <https://doi.org/10.1103/PhysRevB.95.094203>`_ 
        interatomic potential for amorphous carbon.
        This dataset was built in an iterative manner, and contains 4,530 structures, covering a wide range of densities, temperatures and degrees of dis/order.
        More detail can be found in the paper's `supplementary information <https://doi.org/10.17863/CAM.7453>`__.
        


.. code-block:: pycon

    >>> from load_atoms import load_dataset
    >>> load_dataset("C-GAP-17")
    C-GAP-17:
        structures: 4,530
        atoms: 284,965
        species:
            C: 100.00%
        properties:
            per atom: (forces)
            per structure: (config_type, detailed_ct, energy, split)
    


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{Deringer-17,
        title = {
            Machine learning based interatomic potential for amorphous carbon
        },
        volume = {95},
        number = {9},
        journal = {Physical Review B},
        author = {Deringer, Volker L. and Cs{\'a}nyi, G{\'a}bor},    
        year = {2017},
        pages = {094203},
        doi = {10.1103/PhysRevB.95.094203},
    }


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 
        | (:code:`dimer` | :code:`bulk_amo` | :code:`bulk_cryst` | :code:`surf_amo`)
        

    * - :code:`split`
      - 
      - :class:`~str`
      - | the original test/train split
        | (:code:`train` | :code:`test`)
        



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

``C-GAP-17`` is imported as an 
:class:`~load_atoms.atoms_dataset.InMemoryAtomsDataset`:

.. dropdown:: Importer script for :code:`C-GAP-17`

    .. literalinclude:: ../../../src/load_atoms/database/importers/c_gap_17.py
       :language: python



.. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`C-GAP-17`

    .. code-block:: yaml

        name: C-GAP-17
        year: 2017
        description: |
            The complete dataset and labels used to train and test the `C-GAP-17 <https://doi.org/10.1103/PhysRevB.95.094203>`_ 
            interatomic potential for amorphous carbon.
            This dataset was built in an iterative manner, and contains 4,530 structures, covering a wide range of densities, temperatures and degrees of dis/order.
            More detail can be found in the paper's `supplementary information <https://doi.org/10.17863/CAM.7453>`__.
        minimum_load_atoms_version: 0.2
        category: Potential Fitting
        citation: |
            @article{Deringer-17,
                title = {
                    Machine learning based interatomic potential for amorphous carbon
                },
                volume = {95},
                number = {9},
                journal = {Physical Review B},
                author = {Deringer, Volker L. and Cs{\'a}nyi, G{\'a}bor},    
                year = {2017},
                pages = {094203},
                doi = {10.1103/PhysRevB.95.094203},
            }
        license: CC BY-NC-SA 4.0
        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 
                    | (:code:`dimer` | :code:`bulk_amo` | :code:`bulk_cryst` | :code:`surf_amo`)
            split:
                desc: |
                    | the original test/train split
                    | (:code:`train` | :code:`test`)
        representative_structure: 1926
        
        # TODO: remove after Dec 2024
        # backwards compatability: unused as of 0.3.0
        files:
             - name: C-GAP-17.extxyz
               hash: 8dd037b59c88