Dataset
23-Single-Element-DNPs_RSCDD_2023-Zn
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| Name | 23-Single-Element-DNPs_RSCDD_2023-Zn |
|---|---|
| Extended ID | 23-Single-Element-DNPs_RSCDD_2023-Zn__Andolina-Saidi__DS_xsad0btc0bsn_0 |
| Description | Configurations of Zn from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. |
| Authors |
Christopher M. Andolina Wissam A. Saidi |
| DOI |
10.60732/dfa1e792
https://commons.datacite.org/doi.org/10.60732/dfa1e792 https://doi.datacite.org/dois/10.60732%2Fdfa1e792 https://doi.org/10.60732/dfa1e792 Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs RSCDD 2023-Zn." ColabFit, 2023. https://doi.org/10.60732/dfa1e792. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Zn (100.0%) |
| Number of Configurations | 4,052 |
| Number of Atoms | 107,039 |
| Links |
https://github.com/saidigroup/23-Single-Element-DNPs https://doi.org/10.1039/D3DD00046J |
| Configuration Sets by Name |
23-Single-Element-DNPs_RSCDD_2023_Zn_initial — Initial training configurations of Zn from 23-Single-Element-DNPs_RSCDD_2023 23-Single-Element-DNPs_RSCDD_2023_Zn_adaptive — Adaptive training configurations of Zn from 23-Single-Element-DNPs_RSCDD_2023 |
| Configuration Sets by ID |
CS_eu5wedvwh2mz_0 CS_khmk1r0jgpve_0 |
| Calculated Properties | |
| ColabFit ID | DS_xsad0btc0bsn_0 |
| Files | colabfitspec.json |
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