Dataset

V_PRM2019


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Species content of dataset


Name :
V_PRM2019
Authors :
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova
Description :
This dataset was designed to enable machine-learning of V elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.
DOI :
https://doi.org/10.60732/aad06a25 https://commons.datacite.org/doi.org/10.60732/aad06a25
Cite As :
Byggmästar, J., Nordlund, K., and Djurabekova, F. "V PRM2019." ColabFit, 2023. https://doi.org/10.60732/aad06a25.
ColabFit ID :
DS_ouwlietscprn_0
Extended ID :
V_PRM2019__Byggmastar-Nordlund-Djurabekova__DS_ouwlietscprn_0
Date Added :
2023-04-24
License :
CC-BY-4.0
Downloads :
29
Num. Configurations :
3,801
Num. Atoms :
46,454
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
V (100.0%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevMaterials.4.093802
Data Source Link :
https://gitlab.com/acclab/gap-data/-/tree/master
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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