  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/).
