colabfit/SAIT_semiconductors_ACS_2023_SiN_out-of-domain

SAIT semiconductors ACS 2023 SiN out-of-domain数据集包含了来自SAIT semiconductors数据集的SiN、Si和N配置。这些数据集是为了开发机器学习力场（MLFFs）而收集的两种重要的半导体薄膜材料硅氮化物（SiN）和铪氧化物（HfO）的丰富数据集。在不同的条件下进行了DFT模拟，包括不同的初始结构、化学计量比、温度、应变和缺陷。数据集中的额外细节存储在以dataset_为前缀的列中。

The SAIT semiconductors ACS 2023 SiN out-of-domain dataset contains SiN, Si, and N configurations from the SAIT semiconductors datasets. These datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of machine learning force fields (MLFFs). DFT simulations were conducted under various conditions including different initial structures, stoichiometry, temperature, strain, and defects. Additional details are stored in the dataset columns prepended with dataset_.