Dataset

23-DNPs-RSCDD-2023-Zr


Download Dataset XYZ file

Name 23-DNPs-RSCDD-2023-Zr
Extended ID 23-DNPs-RSCDD-2023-Zr_AndolinaSaidi__DS_kfw8yhto8elz_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
Elements Zr (100.0%)
Number of Data Objects 4,637
Number of Configurations 4,637
Number of Atoms 80,393
Links https://doi.org/10.1039/D3DD00046J
https://github.com/saidigroup/23-Single-Element-DNPs
Configuration Sets by Name 23-DNPs-RSCDD-2023_Zr_initial — Initial training configurations of Zr from 23-DNPs-RSCDD-2023
23-DNPs-RSCDD-2023_Zr_adaptive — Adaptive training configurations of Zr from 23-DNPs-RSCDD-2023
Configuration Sets by ID CS_hs468e5s82vb_0
CS_mje5v6j2sybw_0
Data Objects
ColabFit ID DS_kfw8yhto8elz_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.