Data for "Beam induced heating in electron microscopy modeled with machine learning interatomic potentials"

<p>Data for "Beam induced heating in electron microscopy modeled with machine learning interatomic potentials"</p> <p>Authors: Cuauhtemoc Nuñez Valencia, William Bang Lomholdt, Matthew Helmi Leth Larsen, Thomas W. Hansen, and Jakob Schiøtz.</p> <p>Affiliation: Technical University of Denmark</p> <p>This data is released under the CC BY 4.0 license. You may use the data provided you credit the authors. Please also cite the corresponding scientific article.</p> <p>The scripts that belong with this data cannot be released here for legal reasons, they can instead be found at github at <a href="https://github.com/schiotz/beam_induced_heating" target="_blank">https://github.com/schiotz/beam_induced_heating</a></p> <p>A preprint is available on ArXiv.org, it will be updated to include a link to the actual article when published. See <a href="https://doi.org/10.48550/arXiv.2309.16239" target="_blank">https://doi.org/10.48550/arXiv.2309.16239</a></p> <p>All .tgz files are Unix tar archives that have been compressed with gzip. Be aware that the two last files are huge!</p> <p><br></p> <p><br></p> <p>produceplots.ipynb</p> <p>Jupyter Notebook file for producing the figures of the manuscript based on the data in the following files. ONLY AVAILABLE FROM GITHUB (see address above).</p> <p><br></p> <p>potential.tgz (89 MB)</p> <p>Configuration files (.yaml) and training sets (.traj) for the NequIP potential. The final potential is provided as a PyTorch object (.pth). Python scripts for setting up and running the MD simulations are available on GitHub.</p> <p><br></p> <p>expdata.tgz (1 MB)</p> <p>Experimental data (EELS).</p> <p><br></p> <p>trajectories_mainpaper.tgz (8.2 GB)</p> <p>MD trajectories used to generate the figures in the main text.</p> <p><br></p> <p>trajectories_supplementary.tgz (5.4 GB)</p> <p>MD trajectories used to generate the figures in the supplementary online information.</p> <p><br></p> <p><br></p>