colabfit/SAIT_semiconductors_ACS_2023_HfO_out-of-domain

该数据集名为SAIT semiconductors ACS 2023 HfO out-of-domain，它包含了来自SAIT半导体数据集的HfO配置。SAIT半导体数据集是为了开发机器学习力场（MLFFs）而收集的两个丰富的数据集，涵盖了重要的半导体薄膜材料硅氮化物（SiN）和氧化铪（HfO）。在不同条件下（包括不同的初始结构、化学计量比、温度、应变和缺陷）进行了DFT模拟。数据集中的列以"dataset_"为前缀，存储了额外的详细信息。该数据集共有6996个独特的分子配置，包含671616个原子，元素包括铪（Hf）和氧（O），包含的性质有能量、原子力和柯西应力。

The dataset named SAIT semiconductors ACS 2023 HfO out-of-domain contains HfO configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. The SAIT semiconductors datasets consist of two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), collected 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. The dataset columns are prefixed with "dataset_" and store additional details. There are a total of 6996 unique molecular configurations, 671616 atoms, with elements including Hf and O, and properties including energy, atomic forces, and Cauchy stress.