Data for "Visualizing phonon edge states on molybdenum disulphide"

Background data for the manuscript "Visualizing phonon edge states on molybdenum disulphide" and the Python Notebooks used to create the figures in the manuscript.This information is also available in the file README.txtLicenses All data files in this item are made available under the Creative Commons 4.0 Attribution (CC 4.0 BY) license.All scripts and notebooks are made available under the GNU General Public License as published by the Free Software Foundation, either version 3.0 of the License, or (at your option) any later version.All files are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.The Python notebooks rely on a multitude of Open Source packages published under their respective licences.Description of filesNotebooks and scripts Plots.ipynb:Produces figures 1, 5 and 6. MakeExitwaveData.ipynb and PlotExitwaveData.ipynb:Produce figure 2 PhononStrip_Wide.ipynb:Produces figures 3 and 8 DFT_versus_ML.ipynb:Produces figure 7 EdgeAnalysis_Figure9.ipynb:Produces figure 9 DFT_PWcutoff.ipynb:Produces the figure DFT_planewave_cutoff.png (not included in manuscript) which documents that the plane wave cutoff is sufficient. Data files The actual MD trajectories are not included here, as they are prohibitively large. They can be obtained on request from Jakob Schiøtz, schiotz@fysik.dtu.dk Vib_MD_data/*.npz: Files containing vibrational amplitudes of all atoms in the MD trajectories. Produced by the script VibData/*.csv: Global averages as used by various notebooks. Figures_initialconfig:Data for making the initial configurations inserted in Figure 1. The files of type *.traj are ASE trajectory files (see ase-lib.org). The files of type *.ini and *.pov are POV-Ray input files produced by the ASE gui. The files of type *.png are the resulting rendered figures. Generation0 - Generation4:Folders with *.traj files containing the initial structues used to create the configurations that were in turn used to train the model. Peakdata_*_*K.npz:Extracted peaks from the exit waves of Mo and S terminated simulations at the temperatures 300, 400 and 500 K. MoS2-deployed-r5n3l1-Mathias.pth:The trained NequIP model. Trained with NequIP version 0.6.1 and PyTorch 2.1.2.