colabfit/V_PRM2019
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资源简介：
V PRM2019数据集是为了机器学习而设计，包含了V（钒）元素的弹性、热学、缺陷性质，以及表面能、熔点和液相结构的相关数据。数据集基于J. Byggmästar等人的研究，通过缩放配置和添加gamma表面配置构建而成，共包含3802个唯一的分子配置和46466个原子。数据集的属性包括能量、原子力、和Cauchy应力。
The V PRM2019 dataset is designed for machine learning, containing data on the elastic, thermal, and defect properties of the V (vanadium) element, as well as surface energetics, melting point, and the structure of the liquid phase. The dataset is based on the work of J. Byggmästar et al. and constructed by scaling configurations and adding gamma surface configurations, totaling 3802 unique molecular configurations and 46466 atoms. The properties included in the dataset are energy, atomic forces, and Cauchy stress.
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colabfit
