from kgcnn.data.datasets.MatBenchDataset2020 import MatBenchDataset2020
[docs]class MatProjectGapDataset(MatBenchDataset2020):
r"""Store and process :obj:`MatProjectGapDataset` from `MatBench <https://matbench.materialsproject.org/>`__
database. Name within Matbench: 'matbench_mp_gap'.
Matbench test dataset for predicting DFT PBE band gap 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: regression
* Input type: structure
"""
[docs] 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(MatProjectGapDataset, self).__init__("matbench_mp_gap", reload=reload, verbose=verbose)
self.label_names = "gap"
self.label_units = "eV"