Dataset

23-Single-Element-DNPs_all_trajectories


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Name :
23-Single-Element-DNPs_all_trajectories
Extended ID :
23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
ColabFit ID :
DS_whwcq2rzt2of_0
Files :
colabfitspec.json
Description :
The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.
Authors :
Christopher M. Andolina, Wissam A. Saidi
DOI :
10.60732/a4e0fea6 https://commons.datacite.org/doi.org/10.60732/a4e0fea6 https://doi.datacite.org/dois/10.60732%2Fa4e0fea6 https://doi.org/10.60732/a4e0fea6 Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs all trajectories." ColabFit, 2024. https://doi.org/10.60732/a4e0fea6.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
108,644
Num. Atoms :
2,352,424
Downloads :
43
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ag (3.13%) Al (6.14%) Au (3.44%) Co (3.25%) Cu (12.36%) Ge (3.28%) I (4.53%) Kr (4.14%) Li (4.04%) Mg (2.43%) Mo (2.86%) Nb (2.33%) Ni (3.2%) Os (2.22%) Pb (2.38%) Pd (7.32%) Pt (7.92%) Re (5.68%) Sb (4.7%) Sr (3.11%) Ti (2.53%) Zn (4.81%) Zr (4.2%)
Methods :
DFT-PBE
Software :
Quantum ESPRESSO
Publication Link :
https://doi.org/10.1039/D3DD00046J
Data Source Link :
https://github.com/saidigroup/23-Single-Element-DNPs
Configuration Sets by Name :
Configuration Sets by ID :
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