SAIT_semiconductors_ACS_2023_HfO_validation

Validation configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects.

SAIT_semiconductors_ACS_2023_HfO数据集的验证构型。该数据集包含源自SAIT半导体数据集的氧化铪（HfO）原子构型。SAIT半导体数据集包含两套针对两类重要半导体薄膜材料——氮化硅（SiN）与氧化铪（HfO）的丰富数据集，专为机器学习力场（MLFF, Machine Learning Force Fields）的开发而采集构建。研究通过密度泛函理论（DFT, Density Functional Theory）开展模拟计算，模拟涵盖了多种不同条件，包括各异的初始结构、化学计量比、温度、应变与缺陷体系。