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.

本仓库收录了发表于《Journal of Physical Chemistry Letters》的论文《结合布里渊光散射光谱（Brillouin light scattering spectroscopy）与机器学习原子间势探究金属有机框架的力学性能》的补充数据。

MLIP.zip：内含训练完成的矩张量势（Moment Tensor Potential, MTP），以及用于依托该势计算弹性张量与声子能带结构的脚本；同时包含MTP训练过程所使用的全部训练数据集。请查阅各脚本的帮助文档以获取详细细节。本套脚本由Sandro Wieser编写，若您有意使用，请联系Sandro Wieser获取进一步操作指引。

Crystal.zip：内含使用CRYSTAL23软件对GUT2材料开展弹性张量计算的相关结果。

brillouin_spectra_90a_forward_scattering_geometry.zip：内含采用90a前向散射几何构型测得的布里渊光谱数据。

VASP.zip：内含用于采集MTP训练数据集的VASP主动学习模拟运行结果。

christoffel.zip：内含输入文件，可借助Jan Jaeken开发的`christoffel` Python包，基于弹性常数实现方向依赖声速的可视化。