Dataset

CHON_JCP_2020


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Name :
CHON_JCP_2020
Extended ID :
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
ColabFit ID :
DS_3td9plyix4ib_0
Files :
colabfitspec.json
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.
Num. Configurations :
3,774
Num. Atoms :
60,197
Downloads :
15
Calculated Property Types :
cauchy_stress energy
Elements :
C (32.48%) H (48.44%) N (9.76%) O (9.32%)
Methods :
DFT-PBE DFT-HSE06 DFT-mPW1PW91 DFT-B1B95 DFT-M06-2X DFT-B3PW91 DFT-B88-LYP DFT-LDA-PW-PZ DFT-LDA-PZ_MOD DFT-LDA-C_VWN DFT-B2PLYP DFT-TPSSh DFT-PBE0
Software :
Octopus Gaussian VASP exciting FHI-aims
Publication Link :
https://doi.org/10.1063/5.0016005
Data Source Link :
https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets
Configuration Sets by Name :
Configuration Sets by ID :
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