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perov-5_polymorph_split

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generative modeling

materials discovery

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gpwolfe commited on May 19

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@@ -6,10 +6,14 @@ tags:
 - generative modeling
 - materials discovery
 - DFT
-pretty_name: perov-5_polymorph_split
 ---
 ### Description
 A new split of the perov-5 dataset which contains 18,928 perovskite structures within which there are only 9,646 unique compositions (9,282 compositions show up twice in the dataset, while 364 compositions show up once). The new splits ensure that polymorph pairs are grouped within the training, validation, and test sets.
 train.xyz: 11356 structures.
 val.xyz: 3785 structures.

 - generative modeling
 - materials discovery
 - DFT
+pretty_name: Perov-5 Polymorph Split
 ---
+### Dataset Name
+Perov-5 Polymorph Split
 ### Description
 A new split of the perov-5 dataset which contains 18,928 perovskite structures within which there are only 9,646 unique compositions (9,282 compositions show up twice in the dataset, while 364 compositions show up once). The new splits ensure that polymorph pairs are grouped within the training, validation, and test sets.
+The following dataset split has been cultivated from the perov-5 (Castelli 2011, doi: 10.1039/C1EE02717D; Castelli 2012, doi: 10.1039/C2EE22341D) dataset.
 train.xyz: 11356 structures.
 val.xyz: 3785 structures.