SAIT semiconductors ACS 2023 SiN out-of-domain

Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N 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.

本数据集源自SAIT_semiconductors_ACS_2023_SiN，其中包含源自SAIT半导体数据集的SiN、Si及N配置。SAIT半导体数据集涵盖了两个丰富的数据集，旨在推动对硅氮化物（SiN）和氧化铪（HfO）这两种重要的半导体薄膜材料的研究。这些数据集的收集是为了促进机器学习驱动的力场（MLFFs）的发展。数据集包含了在不同条件下进行的DFT模拟，包括不同的初始结构、化学计量比、温度、应变和缺陷等。