Combining Brillouin light scattering spectroscopy and machine learned interatomic potentials to probe mechanical properties of metal organic frameworks

This repository contains supplementary data for "Combining Brillouin light scattering spectroscopy and machine learned interatomic potentials to probe mechanical properties of metal organic frameworks" as published in Journal of Physical Chemistry Letters.

MLIP.zip: Contains the trained MTPs along with the scripts to calcualte the elastic tensor and the phonon bandstructure with the later. Also the trainig data used for the training process of the MTPs is included. Please consider reading the help information for each script for details. The provided scripts were coded by Sandro Wieser. If you are interested in using them please contact Sandro Wieser for further instructions.

Crystal.zip: Contains the calculation of the elastic tensor of GUT2 using CRYSTAL23.

brillouin_spectra_90a_forward_scattering_geometry.zip: Contained are the measured Brillouin spectra in 90a forward scattering geometry.

VASP.zip: Contains the simulation results of the VASP active learning run used to collect the data for MTP training. 

christoffel.zip: Input file to visualize the direction dependent sound velocities based on the elastic constants using the "christoffel" python package by Jan Jaeken.