2DMatPedia：一个开放的二维材料计算数据库，采用自顶向下和自底向上的方法
2DMatPedia: An open computational database of two-dimensional materials from top-down and bottom-up approaches
摘要：
二维材料由于其新颖的降维基础物理和诱人的应用前景，成为近十年来的研究热点。二维功能材料的系统发现一直是许多研究的焦点。在这里，我们展示了一个大型二维材料数据集，其中包含6，000多个单层结构，这些结构是通过自上而下和自下而上的发现程序获得的。首先，我们通过基于拓扑学的算法筛选了Materials Project数据库中的所有块状材料的层状结构，并从理论上将它们剥离成单层。然后，我们通过化学取代已知2D材料中的元素来生成新的2D材料。这些二维材料的结构，电子和能量特性的计算是一致的，为进一步的材料筛选，数据挖掘，数据分析和人工智能应用提供了一个起点。我们提出了详细的计算方法，数据记录和技术验证我们的公开数据（http：//www.2dmatpedia.org/）。
英文摘要：
Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of many studies. Here, 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. We present the details of computational methodology, data record and technical validation of our publicly available data (http://www.2dmatpedia.org/).
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
