1. potential/: The potential files for the Kolmogorov-Crespi (KC) potential and the Stillinger-Weber (SW) potential. 2. commensurate_model/: Contains fully periodic commensurate models of the heterostructures. The caculations were performed using the LAMMPS software version dated March 3, 2020. Notably, a modification was required in the pair_sw.cpp, aligning with the details in https://link.springer.com/article/10.1007/s10338-018-0049-z. The modified pair_sw.cpp file is included for completeness and reproducibility. 3. flake/:Includes simulation where a periodic layer is combined with finite, rhombus-shaped flakes. The simulations in this folder were carried out using a more recent LAMMPS version from June 2022. The corresponding input file is named lammps_new_version.in.

This repository hosts the dataset associated with the study on twisted transition metal dichalcogenide (TMDC) heterostructures, as described in the publication: Li, W., Brumme, T. & Heine, T. Relaxation effects in transition metal dichalcogenide bilayer heterostructures. npj 2D Mater Appl 8, 43 (2024). https://doi.org/10.1038/s41699-024-00477-6 The dataset contains both the input parameters and output data generated from simulations carried out using the LAMMPS software package. Researchers are encouraged to utilize this dataset to further the understanding of TMDC heterostructures and to replicate or extend the findings of the referenced study.

Modified older versions of the simulations have been cross-verified with newer implementations to confirm that the updates do not affect the fundamental outcomes, thereby ensuring scientific validity across versions.