colabfit/SAIT_semiconductors_ACS_2023_HfO_test

SAIT半导体ACS 2023 HfO测试数据集包含来自SAIT半导体数据集的HfO配置。SAIT半导体数据集由两个丰富的数据集组成，分别针对重要的半导体薄膜材料氮化硅(SiN)和氧化铪(HfO)，这些数据集是为了发展机器学习力场(MLFFs)而收集的。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。数据集的列中存储了附加细节，以dataset_为前缀。该数据集包含3510个独特的分子配置，336960个原子，包含Hf和O元素，属性包括能量、原子力和柯西应力。

The SAIT semiconductors ACS 2023 HfO test dataset contains HfO configurations from the SAIT semiconductors datasets. The SAIT semiconductors datasets consist of 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 prefixed with dataset_. The dataset includes 3510 unique molecular configurations, 336960 atoms, comprises elements Hf and O, and includes properties such as energy, atomic forces, and Cauchy stress.