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

QM7
===

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

        .. raw:: html
            :file: ../_static/visualisations/QM7.html

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

        A collection of 7,165 saturated, small molecules containing up to 7 heavy atoms,
        with geometries relaxed using an empirical potential. Atomisation energies were calculated similarly to a FHI-AIMS implementation of the Perdew-Burke-Ernzerhof hybrid functional (PBE0).
        Original files were obtained from `quantum-machine.org <http://quantum-machine.org/datasets/>`_.
        Energies have been converted from kcal/mol to eV.
        


.. code-block:: pycon

    >>> from load_atoms import load_dataset
    >>> load_dataset("QM7")
    QM7:
        structures: 7,165
        atoms: 110,650
        species:
            H: 56.00%
            C: 32.32%
            N: 6.01%
            O: 5.40%
            S: 0.27%
        properties:
            per atom: ()
            per structure: (energy)
    




Citation
--------

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

.. code-block:: latex
    
    @inproceedings{Montavon-12,
        author = {
            Montavon, Gr\'{e}goire and Hansen, Katja 
            and Fazli, Siamac and Rupp, Matthias 
            and Biegler, Franziska and Ziehe, Andreas 
            and Tkatchenko, Alexandre and Lilienfeld, Anatole 
            and M\"{u}ller, Klaus-Robert
        },
        booktitle = {Advances in Neural Information Processing Systems},
        editor = {F. Pereira and C.J. Burges and L. Bottou and K.Q. Weinberger},
        title = {
            Learning Invariant Representations of Molecules 
            for Atomization Energy Prediction
        },
        volume = {25},
        year = {2012}
    }
    @article{Rupp-12,
        title = {
            Fast and Accurate Modeling of Molecular 
            Atomization Energies with Machine Learning
        },
        author = {
            Rupp, Matthias and Tkatchenko, Alexandre 
            and M{\"u}ller, Klaus-Robert and {von Lilienfeld}, O. Anatole
        },
        year = {2012},
        journal = {Physical Review Letters},
        volume = {108},
        number = {5},
        pages = {058301},
        doi = {10.1103/PhysRevLett.108.058301}
    }


Properties
----------



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

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



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

``QM7`` is imported as an 
:class:`~load_atoms.atoms_dataset.InMemoryAtomsDataset`:

.. dropdown:: Importer script for :code:`QM7`

    .. literalinclude:: ../../../src/load_atoms/database/importers/qm7.py
       :language: python



.. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`QM7`

    .. code-block:: yaml

        name: QM7
        year: 2012
        description: |
            A collection of 7,165 saturated, small molecules containing up to 7 heavy atoms,
            with geometries relaxed using an empirical potential. Atomisation energies were calculated similarly to a FHI-AIMS implementation of the Perdew-Burke-Ernzerhof hybrid functional (PBE0).
            Original files were obtained from `quantum-machine.org <http://quantum-machine.org/datasets/>`_.
            Energies have been converted from kcal/mol to eV.
        category: Benchmarks
        minimum_load_atoms_version: 0.2
        per_structure_properties:
            energy:
                desc: atomisation energy (DFT)
                units: eV
        representative_structure: 6492
        citation: |
            @inproceedings{Montavon-12,
                author = {
                    Montavon, Gr\'{e}goire and Hansen, Katja 
                    and Fazli, Siamac and Rupp, Matthias 
                    and Biegler, Franziska and Ziehe, Andreas 
                    and Tkatchenko, Alexandre and Lilienfeld, Anatole 
                    and M\"{u}ller, Klaus-Robert
                },
                booktitle = {Advances in Neural Information Processing Systems},
                editor = {F. Pereira and C.J. Burges and L. Bottou and K.Q. Weinberger},
                title = {
                    Learning Invariant Representations of Molecules 
                    for Atomization Energy Prediction
                },
                volume = {25},
                year = {2012}
            }
            @article{Rupp-12,
                title = {
                    Fast and Accurate Modeling of Molecular 
                    Atomization Energies with Machine Learning
                },
                author = {
                    Rupp, Matthias and Tkatchenko, Alexandre 
                    and M{\"u}ller, Klaus-Robert and {von Lilienfeld}, O. Anatole
                },
                year = {2012},
                journal = {Physical Review Letters},
                volume = {108},
                number = {5},
                pages = {058301},
                doi = {10.1103/PhysRevLett.108.058301}
            }
        
        
        # TODO: remove after Dec 2024
        # backwards compatability: unused as of 0.3.0
        files:
             - name: QM7.extxyz
               hash: c9dcec505f4d