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Defects

Python package for introducing missing-linker defects in Metal-organic framework, namely HKUST-1 (3x3x3 supercell).

Installation

First, clone and install the defects repository:

git clone https://github.com/meiirbek-islamov/defects.git
cd defects
pip install -e ./

Usage

A defective HKUST-1 (3x3x3 supercell) can be generated for a cif file HKUST-1_3x3x3.cif with the remove-linkers CLI as follows:

remove-linkers N

Here, N is the number of organic linkers you want to remove. Total number of linkers in the system is 432. Thus, if you want to delete 50% of the linkers, then, N will be equal to 216. This will generate a defected HKUST-1 named HKUST-1_3x3x3_defected.cif.