Fig. 2: The schematic diagram of the workflow for designing HHPMs.
From: Automated design of hybrid halide perovskite monolayers for band gap engineering
The workflow requires three inputs: A, cation; B, metal element; and X, halogen element, and consists of three parts: cation orientation, structure relaxations, and property calculations. The color of the node represents GTO-basis DFT, NAO-basis DFT, PW-basis DFT, or non-DFT process.
