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  • South China University of Technology
  • China

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  • COF-CGCNN Public

    Forked from ruihwang/MOF-CGCNN

    We developed a novel method, COF-CGCNN, to efficiently and accurately predict the gas the volumetric uptakes for COFs. Considering certain adsorbates dominated by cage window sites, we incorporated…

    Python MIT License Updated Nov 20, 2024

  • gmxtools Public

    Forked from Jerkwin/gmxtools

    tools for GROMACS

    HTML Updated Oct 15, 2024

  • High_throughput_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 3 Updated Sep 9, 2024

  • CoREMOF2019_EQeq Public

    EQeq charges were calculated for 12,020 CIFs from the COREMOF2019 database

    5 Updated Jul 20, 2024

  • Darker1095 Public template

    Config files for my GitHub profile.

    config github-config
    Updated Mar 31, 2024

  • ForceFields Public

    Forked from lipelopesoliveira/ForceFields

    A repository to hold forcefields for molecular mechanics calculations with RASPA

    Makefile 2 MIT License Updated Aug 29, 2023

  • tool-ml-layer-finder Public

    Forked from epfl-theos/tool-ml-layer-finder

    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

    JavaScript Other Updated Mar 9, 2023

  • MOF-Features Public

    Forked from davidtangGT/MOF-Features
    Jupyter Notebook Updated Oct 20, 2021

  • cif2lammps Public

    Forked from rytheranderson/cif2lammps

    For the conversion of crystal systems (as cifs) to LAMMPS inputs

    Python MIT License Updated Sep 13, 2021