Dataset
23-Single-Element-DNPs_RSCDD_2023-Pb
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| Name | 23-Single-Element-DNPs_RSCDD_2023-Pb |
|---|---|
| Extended ID | 23-Single-Element-DNPs_RSCDD_2023-Pb__Andolina-Saidi__DS_k065jfggbq43_0 |
| Description | Configurations of Pb 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/bddd3245
https://commons.datacite.org/doi.org/10.60732/bddd3245 https://doi.datacite.org/dois/10.60732%2Fbddd3245 https://doi.org/10.60732/bddd3245 Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs RSCDD 2023-Pb." ColabFit, 2023. https://doi.org/10.60732/bddd3245. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Pb (100.0%) |
| Number of Configurations | 5,350 |
| Number of Atoms | 119,252 |
| 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_Pb_initial — Initial training configurations of Pb from 23-Single-Element-DNPs_RSCDD_2023 23-Single-Element-DNPs_RSCDD_2023_Pb_adaptive — Adaptive training configurations of Pb from 23-Single-Element-DNPs_RSCDD_2023 |
| Configuration Sets by ID |
CS_90z96dixchiq_0 CS_n3wxaley6pah_0 |
| Calculated Properties | |
| ColabFit ID | DS_k065jfggbq43_0 |
| Files | colabfitspec.json |
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