Source code for kgcnn.data.datasets.MatProjectIsMetalDataset

from kgcnn.data.datasets.MatBenchDataset2020 import MatBenchDataset2020


class MatProjectIsMetalDataset(MatBenchDataset2020):
    r"""Store and process :obj:`MatProjectIsMetalDataset` from `MatBench <https://matbench.materialsproject.org/>`__
    database. Name within Matbench: 'matbench_mp_is_metal'.

    Matbench test dataset for predicting DFT metallicity from structure. Adapted from Materials Project database.
    Removed entries having a formation energy (or energy above the convex hull) more than 150meV and those containing
    noble gases. Retrieved April 2, 2019. For benchmarking w/ nested cross validation, the order of the dataset must
    be identical to the retrieved data; refer to the Automatminer/Matbench publication for more details.

        * Number of samples: 106113.
        * Task type: classification.
        * Input type: structure.

    """

    def __init__(self, reload=False, verbose: int = 10):
        r"""Initialize 'matbench_mp_e_form' dataset.

        Args:
            reload (bool): Whether to reload the data and make new dataset. Default is False.
            verbose (int): Print progress or info for processing where 60=silent. Default is 10.
        """
        # Use default base class init()
        super(MatProjectIsMetalDataset, self).__init__("matbench_mp_is_metal", reload=reload, verbose=verbose)
        self.label_names = "is_metal"
        self.label_units = ""