Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Geometry optimization
Directory `calc_structure_optimization_ReaxFF`: calculation files of the structure optimization of all studied structures, done with ReaxFF.
Directory `calc_structure_optimization_DFT`: validation calculation files of the ReaxFF-optimized structures using DFT optimization.
Electronic structure calculations
Directory `calc_electronic_properties_DFT`: calculation files of electronic structure calculations on the DFT level.
Directory `calc_electronic_properties_DFTB`: calculation files of electronic structure calculations on the DFTB level
Results
Directory `structures_rigidly_twisted`: structure files in cif format of the rigidly twisted (flat) systems, labeled by their twist angle.
Directory `structures_fully_optimized`: structure files in cif format of the fully ReaxFF-optimized systems, labeled by their twist angle.
Directory `movies`: visualization of the change of the interlayer distance landscape and the strain fields with the twist angle.
Additionally, the script `plot_interlayer_distance.py` is included, which was used to create the individual frames of the movie showing the interlayer distance.