Dataset

23-Single-Element-DNPs_RSCDD_2023-Os


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Name 23-Single-Element-DNPs_RSCDD_2023-Os
Extended ID 23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Description Configurations of Os 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 10.60732/1ec0df98
https://commons.datacite.org/doi.org/10.60732/1ec0df98
https://doi.datacite.org/dois/10.60732%2F1ec0df98
https://doi.org/10.60732/1ec0df98

Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs RSCDD 2023-Os." ColabFit, 2023. https://doi.org/10.60732/1ec0df98.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Os (100.0%)
Number of Configurations 4,779
Number of Atoms 117,968
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_Os_initial — Initial training configurations of Os from 23-Single-Element-DNPs_RSCDD_2023
23-Single-Element-DNPs_RSCDD_2023_Os_adaptive — Adaptive training configurations of Os from 23-Single-Element-DNPs_RSCDD_2023
Configuration Sets by ID CS_rx4h0izkfujt_0
CS_k1e96h3ujxew_0
Calculated Properties
ColabFit ID DS_098x6q7kbeat_0
Files colabfitspec.json

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