Dataset
CHON_JCP_2020
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| Name | CHON_JCP_2020 |
|---|---|
| Extended ID | CHON_JCP_2020__Onat-Ortner-Kermode__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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (30.42%) H (50.42%) N (10.35%) O (8.8%) |
| 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) |
| Calculated Properties | |
| ColabFit ID | DS_3td9plyix4ib_0 |
| Files | colabfitspec.json |
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