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Update ROY dataset documentation
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GardevoirX committed Jun 14, 2024
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10 changes: 6 additions & 4 deletions src/skmatter/datasets/_base.py
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Expand Up @@ -119,15 +119,17 @@ def load_who_dataset():


def load_roy_dataset():
"""Load and returns the ROY dataset, which contains structures,
energies and SOAP-derived descriptors for 264 polymorphs of ROY, from [Beran et Al,
Chemical Science (2022)](https://doi.org/10.1039/D1SC06074K)
"""Load and returns the ROY dataset, which contains densities,
energies and SOAP-derived descriptors for 264 structures of polymorphs of ROY,
from [Beran et Al, Chemical Science (2022)](https://doi.org/10.1039/D1SC06074K)
Each structure is labeled as "Known" or "Unknown".
Returns
-------
roy_dataset : sklearn.utils.Bunch
Dictionary-like object, with the following attributes:
structures : `ase.Atoms` -- the roy structures as ASE objects
densities : `np.array` -- the densities of the structures
structure_types : `np.array` -- the type of the structures
features: `np.array` -- SOAP-derived descriptors for the structures
energies: `np.array` -- energies of the structures
"""
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