Dataset

CHON_JCP_2020


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Species content of dataset


Name :
CHON_JCP_2020
Authors :
Berk Onat, Christoph Ortner, James R. Kermode
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.
DOI :
https://doi.org/10.60732/c5e37779 https://commons.datacite.org/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.
ColabFit ID :
DS_3td9plyix4ib_0
Extended ID :
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
Date Added :
2023-04-25
License :
MIT
Downloads :
27
Num. Configurations :
3,774
Num. Atoms :
60,197
Calculated Property Types :
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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