From 3a723995e476c77976ecc164c86d56dc981520eb Mon Sep 17 00:00:00 2001 From: GardevoirX Date: Fri, 14 Jun 2024 02:02:36 +0200 Subject: [PATCH] Update ROY dataset documentation --- src/skmatter/datasets/_base.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/skmatter/datasets/_base.py b/src/skmatter/datasets/_base.py index 8c5f04a54..95ab1c2b6 100644 --- a/src/skmatter/datasets/_base.py +++ b/src/skmatter/datasets/_base.py @@ -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 """