Fig. 1: The workflow of AI-aided virtual screening of 2D materials.
From: An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery
Step 1: The generation of all possible 2D material compositions with 2D prototype structures by brute-force elemental substitution method. Step 2: The downselection of likely stable 2D materials through symmetry, neutrality, and stability filters. Step 3: The prediction of key physical properties of stable 2D materials using ML.
