Machine Learning Modeling of Frictional Properties of 2D Materials

CSV file containing data from DFT simulations of bilayered materials taken from the BMDB Dataset in https://doi.org/10.6084/m9.figshare.21799475. For each bilayer, the file lists the following results:

         - adhesion energy for various stacking configurations

         - corrugation energy calculated as a difference between the ground state energy and the state with highest energy

        - van der Waals energy (obtained via DFT-D3 in VASP) for the ground state stacking configuration

A zipped folder containing:

      - individual models - used for machine learning modeling 

      - data - containing csv files for adhesion, corrugation, and van der Waals energies for each bilayer

      - fycache folder containing a code for plotting machine learning and SHAP graphs 

      - test folder containing an example of running the code in fycache folder