Dataset

Nb_PRM2019



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Name Nb_PRM2019
Extended ID Nb_PRM2019__Byggmästar-Nordlund-Djurabekova__DS_tbpx3pawtlgt_0
Description This dataset was designed to enable machine-learning of Nb 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.
Authors Jesper Byggmästar
Kai Nordlund
Flyura Djurabekova
DOI 10.60732/a90f7f6e
https://commons.datacite.org/doi.org/10.60732/a90f7f6e
https://doi.datacite.org/dois/10.60732%2Fa90f7f6e
https://doi.org/10.60732/a90f7f6e

Cite as: Byggmästar, J., Nordlund, K., and Djurabekova, F. "Nb PRM2019." ColabFit, 2023. https://doi.org/10.60732/a90f7f6e.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Nb (100.0%)
Number of Configurations 3,787
Number of Atoms 45,641
Links https://gitlab.com/acclab/gap-data/-/tree/master/
https://doi.org/10.1103/PhysRevMaterials.4.093802
Configuration Sets by Name
Configuration Sets by ID
Calculated Properties
ColabFit ID DS_tbpx3pawtlgt_0
Files colabfitspec.json

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