Download Dataset XYZ file

Name 23-Single-Element-DNPs_RSCDD_2023-Zr
Extended ID 23-Single-Element-DNPs_RSCDD_2023-Zr_AndolinaSaidi__DS_h9w8v7289utq_0
Description Configurations of Zr 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/efb626b6

Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs RSCDD 2023-Zr." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Zr (100.0%)
Number of Data Objects 4,730
Number of Configurations 4,730
Number of Atoms 81,165
Configuration Sets by Name 23-Single-Element-DNPs_RSCDD_2023_Zr_initial — Initial training configurations of Zr from 23-Single-Element-DNPs_RSCDD_2023
23-Single-Element-DNPs_RSCDD_2023_Zr_adaptive — Adaptive training configurations of Zr from 23-Single-Element-DNPs_RSCDD_2023
Configuration Sets by ID CS_irtp70kt1zmw_0
Data Objects
ColabFit ID DS_h9w8v7289utq_0
Files colabfitspec.json

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