Chemwzd

sugar

A Python Package for Prediction of Supramolecular Recognition in Porous Molecular Materials

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

MoloVol

MoloVol is a scientific software designed MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit cells.

ProgrammingProjects

C++ Programming Tutorial in Chemistry

RASPA_tools

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.

zeo_utils