10.60732/31dbb6ee

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Mo_PRM2019 Dataset

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova,
This dataset was designed to enable machine learning of Mo 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.

Citation

Byggmästar, J., Nordlund, K., &amp; Flyura Djurabekova. (2023). <i>Mo_PRM2019</i> (Version 0) [Data set]. ColabFit. https://doi.org/10.60732/31DBB6EE