Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'

This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation. All data is presented in a jupyter notebook and for a fast overview without executing the notebook also as PDF-file. Furthermore the dataset contains the modified cif files of COF PI-3, including partial charges obtained with DDEC method (input_files/frameworks). Force field and input files for the RASPA and GROMACS codes are available in data/input_files/. We recommend viewing the data by choosing the option "Tree".

本数据集收录了巨正则蒙特卡洛（Grand Canonical Monte Carlo, GCMC）吸附模拟与分子动力学（Molecular Dynamics, MD）模拟的输入文件及计算结果。所有数据均以Jupyter Notebook格式存储，为方便用户无需运行代码即可快速概览内容，还同步提供了对应的PDF版本。此外，本数据集还包含经修改的COF PI-3晶体学信息文件（Crystallographic Information File, CIF），其中涵盖了通过DDEC方法计算得到的部分电荷数据，相关文件存储于input_files/frameworks路径下。针对RASPA与GROMACS模拟软件的力场文件及配套输入文件，均存放于data/input_files/路径中。我们建议通过选择「Tree」选项来浏览本数据集。