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

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Benchmarks
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.. grid:: 2

    
    .. grid-item-card::
        :class-item: info-card
    
        .. centered:: :doc:`ANI-1ccx <../datasets/ANI-1ccx>`
    
        The ANI-1ccx dataset comprises an "optimally spanning" subset of the :doc:`/datasets/ANI-1x` dataset,
        with each structure being re-labelled with the total structure energy using the 
        "gold standard" CCSD(T)/CBS level of theory. Internall, files are downloaded from
        `FigShare <https://springernature.figshare.com/collections/The_ANI-1ccx_and_ANI-1x_data_sets_coupled-cluster_and_density_functional_theory_properties_for_molecules/4712477>`__.
        
    
    
    .. grid-item-card::
        :class-item: info-card
    
        .. centered:: :doc:`ANI-1x <../datasets/ANI-1x>`
    
        The ANI-1x dataset is a comprehensive collection of labelled molecular structures designed for training machine learned potentials. 
        ANI-1x was generated using an active learning approach to produce a diverse and useful dataset
        covering the chemical space of organic molecules composed of C, H, N, and O atoms, 
        Accurate energy and force labels are provided for each structure using the :math:`\omega`\ B97x/6-31G(d) level of theory.
        Internall, files are downloaded from
        `FigShare <https://springernature.figshare.com/collections/The_ANI-1ccx_and_ANI-1x_data_sets_coupled-cluster_and_density_functional_theory_properties_for_molecules/4712477>`__.
        
    
    
    .. grid-item-card::
        :class-item: info-card
    
        .. centered:: :doc:`QM7 <../datasets/QM7>`
    
        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.
        
    
    
    .. grid-item-card::
        :class-item: info-card
    
        .. centered:: :doc:`QM9 <../datasets/QM9>`
    
        134k stable organic molecules made up of CHONF and containing up to 9 heavy atoms.
        Each molecule's geometry was relaxed at the PM7 semi-empirical level of theory, before
        being labelled with DFT. 
        For more information, see `Quantum chemistry structures and properties of 
        134 kilo molecules <https://doi.org/10.1038/sdata.2014.22>`_.
        Internally, files are downloaded from `FigShare <https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904>`_,.
        Energy labels are quoted in eV, relative to the isolated atoms of the molecule.
        
    

.. toctree::
    :maxdepth: 1
    :hidden:

    ../datasets/ANI-1ccx
    ../datasets/ANI-1x
    ../datasets/QM7
    ../datasets/QM9