Datasets:
Dataset Viewer
id
string | hash
string | last_modified
timestamp[ns] | dataset_ids
sequence | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
sequence | elements_ratios
sequence | atomic_numbers
sequence | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | cell
sequence | dimension_types
sequence | pbc
sequence | names
sequence | labels
sequence | metadata_id
string | metadata_path
string | metadata_size
int32 | structure_hash
string | positions_00
sequence |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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End of preview. Expand
in Data Studio
Dataset Name
Carbon-24 Unique
Description
The following datasets and dataset splits have been cultivated from carbon-24 (Pickard 2020, doi: 10.24435/materialscloud:2020.0026/v1).
carbon-24_unique
Totaling 4,250 unique carbon structures cultivated from the carbon-24 dataset. Duplicates were identified using StructureMatcher, which allows for improper rotations to find mappings between structures, and as such one of each enantiomorph pair was also removed in the creation of this dataset.
carbon-24_unique/carbon-24_unique_train.parquet: 2550 structures
carbon-24_unique/carbon-24_unique_val.parquet: 850 structures
carbon-24_unique/carbon-24_unique_test.parquet: 850 structures
carbon-24_unique_Nsplit
Identical to carbon-24_unique, but split according to the number of atoms per unit cell N. The splits were done in both a low-to-high and high-to-low fashion across train, validation, and test set construction (in that order).
low_to_high/train.parquet: 2280 structures with N=6–10
low_to_high/val.parquet: 1159 structures with N=12–14
low_to_high/test.parquet: 811 structures with N=16—24
high_to_low/train.parquet: 2633 structures with N=10–24
high_to_low/val.parquet: 792 structures with N=8
high_to_low/test.parquet: 825 structures with N=6
Additional Information
The carbon-24_unique dataset was used with the following datasets for the 2025 NeurIPS Datasets & Benchmarks:
carbon-24_unique_with_enantiomorphs
Companion dataset to carbon-24_unique, containing enantiomorph pairs discovered within the carbon-24 dataset.
carbon_X
480 carbon structures of duplicates which have the same cell shape and same number of atoms per unit cell (N=6), with different translations X of the fractional coordinates.
carbon_NXL
353 carbon structures of duplicates which have different numbers of atoms per unit cell (N=6—16), different cell shapes L, and different translations X of the fractional coordinates.
perov-5_polymorph_split
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.
Files in the 'supplemental' folders contain a map of material IDs from the original dataset at https://github.com/txie-93/cdvae.
License
CC-BY-4.0
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