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sugar Public
A Python Package for Prediction of Supramolecular Recognition in Porous Molecular Materials
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RASPA_tools Public
Forked from spenser-lu/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, a…
Python UpdatedMar 7, 2022 -
MoloVol Public
Forked from molovol/MoloVolMoloVol 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.
C++ MIT License UpdatedNov 28, 2021 -
ProgrammingProjects Public
Forked from CrawfordGroup/ProgrammingProjectsC++ Programming Tutorial in Chemistry
UpdatedNov 19, 2021 -
lammps_interface Public
Forked from peteboyd/lammps_interfaceautomatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
Python MIT License UpdatedAug 3, 2021