Zenan Shi's Projects
For the conversion of crystal systems (as cifs) to LAMMPS inputs
EQeq charges were calculated for 12,020 CIFs from the COREMOF2019 database
Config files for my GitHub profile.
A repository to hold forcefields for molecular mechanics calculations with RASPA
适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合,可用于并行计算等温线、高通量模拟,zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for parallel calculation of isotherms, high-throughput simulation, automatic calculation of structural parameters, batch result analysis, etc.
Tool to find layers (and low-dimensional structures) within a bulk 3D structure, combined with machine learning to predict if the layer has a low binding energy