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

C-SYNTH-23M
===========

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

        .. raw:: html
            :file: ../_static/visualisations/C-SYNTH-23M.html

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

        The complete "synthetic" dataset of carbon structures from `Synthetic Data Enable Experiments in Atomistic Machine Learning <https://doi.org/10.1039/D2DD00137C>`_.
        This dataset comprises 546 uncorrelated MD trajectories, each containing 200 atoms, driven by the `C-GAP-17 <https://doi.org/10.1103/PhysRevB.95.094203>`_ interatomic potential,
        and sampled every 1ps. The structures cover a wide range of densities, temperatures and degrees of dis/order.
        


.. code-block:: pycon

    >>> from load_atoms import load_dataset
    >>> load_dataset("C-SYNTH-23M")
    C-SYNTH-23M:
        structures: 115,206
        atoms: 23,041,200
        species:
            C: 100.00%
        properties:
            per atom: (forces, local_energies)
            per structure: (anneal_T, density, energy, run_id, time)
    


License
-------

This dataset is licensed under the `MIT <https://opensource.org/licenses/MIT>`_ license.


Citation
--------

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

.. code-block:: latex
    
    @article{Gardner-23-03,
      title = {
        Synthetic Data Enable Experiments in Atomistic Machine Learning
      },
      author = {
        Gardner, John L. A. and Beaulieu, Zo{\'e} Faure 
        and Deringer, Volker L.
      },
      year = {2023},
      journal = {Digital Discovery},
      doi = {10.1039/D2DD00137C},
    }


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_energies`
      - eV
      - :class:`ndarray(N,) <numpy.ndarray>`
      - local energies (C-GAP-17)


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

    * - Property
      - Units
      - Type
      - Description
    * - :code:`energy`
      - eV
      - :class:`~float64`
      - total energy of the structure (C-GAP-17)

    * - :code:`anneal_T`
      - K
      - :class:`~int64`
      - annealing temperature

    * - :code:`density`
      - g cm\ :math:`{}^{-3}`
      - :class:`~float64`
      - density of the structure

    * - :code:`run_id`
      - 
      - :class:`~int64`
      - unique identifier for the trajectory

    * - :code:`time`
      - ps
      - :class:`~int64`
      - timestep of the structure in the trajectory



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

``C-SYNTH-23M`` is imported as an 
:class:`~load_atoms.atoms_dataset.LmdbAtomsDataset`:

.. dropdown:: Importer script for :code:`C-SYNTH-23M`

    .. literalinclude:: ../../../src/load_atoms/database/importers/c_synth_23m.py
       :language: python



.. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`C-SYNTH-23M`

    .. code-block:: yaml

        name: C-SYNTH-23M
        year: 2022
        description: |
            The complete "synthetic" dataset of carbon structures from `Synthetic Data Enable Experiments in Atomistic Machine Learning <https://doi.org/10.1039/D2DD00137C>`_.
            This dataset comprises 546 uncorrelated MD trajectories, each containing 200 atoms, driven by the `C-GAP-17 <https://doi.org/10.1103/PhysRevB.95.094203>`_ interatomic potential,
            and sampled every 1ps. The structures cover a wide range of densities, temperatures and degrees of dis/order.
        category: Synthetic Data
        license: MIT
        minimum_load_atoms_version: 0.2
        format: lmdb
        citation: |
            @article{Gardner-23-03,
              title = {
                Synthetic Data Enable Experiments in Atomistic Machine Learning
              },
              author = {
                Gardner, John L. A. and Beaulieu, Zo{\'e} Faure 
                and Deringer, Volker L.
              },
              year = {2023},
              journal = {Digital Discovery},
              doi = {10.1039/D2DD00137C},
            }
        representative_structure: 199
        per_atom_properties:
            forces:
                desc: force vectors (C-GAP-17)
                units: eV/Å
            local_energies:
                desc: local energies (C-GAP-17)
                units: eV
        per_structure_properties:
            energy:
                desc: total energy of the structure (C-GAP-17)
                units: eV
            anneal_T:
                desc: annealing temperature
                units: K
            density:
                desc: density of the structure
                units: g cm\ :math:`{}^{-3}`
            run_id:
                desc: unique identifier for the trajectory
            time:
                desc: timestep of the structure in the trajectory
                units: ps
        
        
        # TODO: remove after Dec 2024
        # backwards compatability: unused as of 0.3.0
        files:
             - url: https://zenodo.org/records/7704087/files/jla-gardner/carbon-data-v1.0.zip
               hash: b43fc702ef6d
        processing:
             - UnZip
             - ForEachFile:
                   pattern: "**/*.extxyz"
                   steps:
                       - ReadASE
             - Rename:
                   gap17_forces: forces
                   gap17_energy: local_energies