Here, we investigate the structural, electronic, optical, and excitonic properties of 2D MXene monolayers using a combination of first principles and semi-empirical methods.
In this workflow, the SimStack framework generates 22 configurations to analyze its physical properties. The Mult-It, UnpackMol, DFT-VASP, and DB-Generator. A table containing total energies, input and autput parameters.
*Colab notebook for data visualization