2DMatPedia: An open computational database of two-dimensional materials from top-down and bottom-up approaches

We present a large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures. First, we screened all bulk materials in the database of Materials Project for layered structures by a topology-based algorithm and theoretically exfoliate them into monolayers. Then, we generated new 2D materials by chemical substitution of elements in known 2D materials by others from the same group in the periodic table. The structural, electronic and energetic properties of these 2D materials are consistently calculated, to provide a starting point for further material screening, data mining, data analysis and artificial intelligence applications.本研究构建了一个大型二维材料数据集，包含超过6000种单层结构，该数据集通过自上而下（top-down）与自下而上（bottom-up）两种发现流程采集得到。首先，本研究依托拓扑算法，从材料项目（Materials Project）数据库的全部块体材料中筛选层状结构，并通过理论剥离手段将其转化为单层材料。其次，本研究通过化学元素取代策略制备新型二维材料：将已知二维材料中的元素替换为元素周期表中同族的其他元素。本研究对所有二维材料的结构、电子及能量特性进行了标准化统一计算，旨在为后续材料筛选、数据挖掘、数据分析以及人工智能（artificial intelligence, AI）应用提供研究基础。