Dataset

CHON_JCP2020


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Name CHON_JCP2020
Extended ID CHON_JCP2020_OnatOrtnerKermode__DS_etl5q6pseift_0
Description This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
Authors Berk Onat
Christoph Ortner
James R. Kermode
Elements C (30.42%)
H (50.42%)
N (10.35%)
O (8.8%)
Number of Data Objects 5,216
Number of Configurations 5,216
Number of Atoms 96,736
Links https://doi.org/10.1063/5.0016005
https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_etl5q6pseift_0
Files colabfitspec.json

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