from kgcnn.data.datasets.MatBenchDataset2020 import MatBenchDataset2020
[docs]class MatProjectPerovskitesDataset(MatBenchDataset2020):
"""Store and process :obj:`MatProjectPerovskitesDataset` from `MatBench <https://matbench.materialsproject.org/>`__
database. Name within Matbench: 'matbench_perovskites'.
Matbench test dataset for predicting formation energy from crystal structure.
Adapted from an original dataset generated by Castelli et al. 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: 18928
* 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(MatProjectPerovskitesDataset, self).__init__("matbench_perovskites", reload=reload, verbose=verbose)
self.label_names = "e_form "
self.label_units = "eV/unit_cell"