colabfit/Nb_PRM2019

Nb PRM2019数据集是为了使机器学习能够处理铌（Nb）的弹性、热学、缺陷特性，以及表面能、熔点和液相结构而设计的。该数据集是基于J. Byggmästar等人在Phys. Rev. B 100, 144105 (2019)中的数据集构建的，对所有的配置进行了正确的晶格间距缩放，并增加了gamma表面配置。数据集中包含了3787个独特的分子配置和45641个原子，涉及的元素为铌（Nb），包含的属性有能量、原子力和柯西应力。

The Nb PRM2019 dataset is designed to enable machine-learning for the elastic, thermal, defect properties of niobium (Nb), as well as surface energetics, melting, and the structure of the liquid phase. The dataset is constructed based on the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), with all configurations scaled to the correct lattice spacing and additional gamma surface configurations included. The dataset contains 3787 unique molecular configurations and 45641 atoms, involving the element niobium (Nb), and includes properties such as energy, atomic forces, and Cauchy stress.