SAIT_semiconductors_ACS_2023_HfO_raw

Structures from the SAIT_semiconductors_ACS_2023_HfO dataset, separated into crystal, out-of-domain, and random (generated by randomly distributing 32 Hf and 64 O atoms within the unit cells of the HfO2 crystals) configuration sets. This dataset contains HfO 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.

搜集汇总

背景与挑战

背景概述

该数据集是SAIT半导体数据集中的氧化铪（HfO）部分，包含晶体、域外和随机三类配置，其中随机配置通过随机分布32个Hf和64个O原子生成。数据基于密度泛函理论（DFT）模拟，覆盖不同初始结构、化学计量、温度、应变及缺陷条件，旨在支持机器学习力场（MLFF）的开发。