Dataset

23-DNPs-RSCDD-2023-Ti


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Name 23-DNPs-RSCDD-2023-Ti
Extended ID 23-DNPs-RSCDD-2023-Ti_AndolinaSaidi__DS_piynt67no7h0_0
Description Configurations of Ti 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 Ti (100.0%)
Number of Data Objects 5,436
Number of Configurations 5,436
Number of Atoms 148,209
Links https://doi.org/10.1039/D3DD00046J
https://github.com/saidigroup/23-Single-Element-DNPs
Configuration Sets by Name 23-DNPs-RSCDD-2023_Ti_initial — Initial training configurations of Ti from 23-DNPs-RSCDD-2023
23-DNPs-RSCDD-2023_Ti_adaptive — Adaptive training configurations of Ti from 23-DNPs-RSCDD-2023
Configuration Sets by ID CS_m3jkcavpfoy1_0
CS_d98ne1ndblev_0
Data Objects
ColabFit ID DS_piynt67no7h0_0
Files colabfitspec.json

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