Nb PRM2019

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.

本数据集旨在促进机器学习对Nb（铌）的弹性、热力学和缺陷特性的掌握，同时涵盖表面能学、熔融行为以及液相结构。该数据集的构建基于J. Byggmästar等人在《物理评论B》第100卷第144105号（2019年）中提出的原始数据集，随后对所有的构型进行了正确的晶格间距缩放，并增加了γ表面配置。