- Crystal structure: Crustal structures were obtained from publicly available DFT-repositories such as Materials Project, AFLOW and OQMD based on criteria for 2D materials. Single-layer counterparts were created manually from these structures.
- High-throughput calculations: We compute optimized energy cut-off and K-point sampling within tolerance of 0.001 eV. After that full ionic and electronic relaxation were carried out. After relaxation properties such as elastic calculations, optical properties and band-structures were calculated in next set of calculations. Automatic error-checking and error-correction features were included in JARVIS-DFT.
- User-interface: MongoDB for all the calculation data were prepared and then an interactive periodic table was constructed for all the calculations. We also provide materials project, AFLOW and ICSD links wherever applicable.