Dispersion-corrected Machine Learning Potentials for 2D van der Waals Materials
Mikkel Ohm Sauer, Peder Meisner Lyngby, Kristian Sommer Thygesen
Phys. Rev. Materials 9, 074007
Van der Waals 2D heterostructure database (HetDB)¶
If you are using data from this database in your research, please cite the following papers:
Brief description¶
HetDB is an open computational database on van der Waals (vdW) heterostructures. The database currently contains 336 vdW heterobilayers constructed by combining 44 different monolayers and relaxing the structures using DFT with the PBE-D3 xc-functional. The selection of bilayers is based on the criterion that a moiré cell with less than 300 atoms and in-plane strain below 1% can be constructed.
In addition, the database contains the electronic band structures calculated with PBE and the layer projected scissors operator (LAPS) with G0W0 monolayer band edge energies, respectively.