from kgcnn.data.datasets.MatBenchDataset2020 import MatBenchDataset2020
[docs]class MatProjectLogKVRHDataset(MatBenchDataset2020):
"""Store and process :obj:`MatProjectLogKVRHDataset` from `MatBench <https://matbench.materialsproject.org/>`__
database. Name within Matbench: 'matbench_log_kvrh'.
Matbench v0.1 test dataset for predicting DFT log10 VRH-average bulk modulus from structure.
Adapted from Materials Project database. Removed entries having a formation energy (or energy above the convex hull)
more than 150meV and those having negative G_Voigt, G_Reuss, G_VRH, K_Voigt, K_Reuss, or K_VRH and those failing
G_Reuss <= G_VRH <= G_Voigt or K_Reuss <= K_VRH <= K_Voigt 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: 10987
* 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(MatProjectLogKVRHDataset, self).__init__("matbench_log_kvrh", reload=reload, verbose=verbose)
self.label_names = "log10(K_VRH) "
self.label_units = "GPa"