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1. CoREMOF2019_EQeq CoREMOF2019_EQeq Public

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

   5

2. High_throughput_tools 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

3. ForceFields ForceFields Public

   Forked from lipelopesoliveira/ForceFields

   A repository to hold forcefields for molecular mechanics calculations with RASPA

   Makefile 2

4. Darker1095 Darker1095 Public template

   Config files for my GitHub profile.

5. tool-ml-layer-finder 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

6. cif2lammps cif2lammps Public

   Forked from rytheranderson/cif2lammps

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

   Python