2D材料点缺陷数据集

本数据集由新加坡国立大学智能功能材料研究所开发，专注于2D材料中的缺陷特性，如MoS2, WSe2, hBN, GaSe, InSe和黑磷。数据集包含11866个通过DFT计算得到的缺陷配置，涵盖了从单个到多个站点缺陷的各种情况。创建过程涉及对所有可能的对称不等价缺陷配置进行筛选和计算，以确保数据的全面性和准确性。该数据集的应用领域广泛，包括材料科学、量子计算和光电子学，旨在通过精确控制缺陷来优化材料的物理和电子特性。

This dataset was developed by the Institute of Intelligent Functional Materials, National University of Singapore, which focuses on the defect characteristics of 2D materials including MoS₂, WSe₂, hBN, GaSe, InSe, and black phosphorus. It contains 11,866 defect configurations obtained via DFT calculations, covering various scenarios ranging from single-site to multi-site defects. The development process involved screening and calculating all possible symmetry-inequivalent defect configurations to ensure the comprehensiveness and accuracy of the dataset. This dataset has wide-ranging applications across materials science, quantum computing, and optoelectronics, and aims to optimize the physical and electronic properties of materials through precise defect control.