Dataset

CHON_JCP_2020


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Name CHON_JCP_2020
Extended ID CHON_JCP_2020_OnatOrtnerKermode__DS_3td9plyix4ib_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
DOI 10.60732/c5e37779
https://commons.datacite.org/doi.org/10.60732/c5e37779
https://doi.datacite.org/dois/10.60732%2Fc5e37779
https://doi.org/10.60732/c5e37779

Cite as: Onat, B., Ortner, C., and Kermode, J. R. "CHON JCP 2020." ColabFit, 2023. https://doi.org/10.60732/c5e37779.
For other citation formats, see the DataCite Fabrica page for this dataset.
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://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets
https://doi.org/10.1063/5.0016005
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_3td9plyix4ib_0
Files colabfitspec.json

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