colabfit/SAIT_semiconductors_ACS_2023_SiN_raw

SAIT semiconductors ACS 2023 SiN raw数据集包含了从SAIT semiconductors数据集中分离出的仅含N、仅含Si、SiN以及域外熔化、淬火和松弛配置集的构型。该数据集主要用于硅氮（SiN）和铪氧化物（HfO）两种重要半导体薄膜材料的机器学习力场（MLFFs）的开发。在不同的初始结构、化学计量比、温度、应变和缺陷条件下进行了DFT模拟。

Structures from the SAIT_semiconductors_ACS_2023_SiN dataset, separated into N-only, Si-only, SiN, and out-of-domain melt, quench and relax configuration sets. 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.