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1. mofstructure mofstructure Public

   A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

   Jupyter Notebook 23

2. fairmofsyncondition fairmofsyncondition Public

   A robust Python module for predicting the synthesis conditions of MOFs. It determines potential crystal structures and thermodynamic stability from a set of reagents or recommends optimal synthesis…

   Jupyter Notebook 2

3. Pairwise-RMSD Pairwise-RMSD Public

   A simple python script to compute pairwise rmds from MD trajectory files. This script is compatible with all python versions. To run the script just type "python rmsd trajectory.xyz"

   Python 1

4. nomad-mofschema-plugin nomad-mofschema-plugin Public

   Forked from lauri-codes/my-lab-schema

   A nomad plugin for parsing experimental synthetic conditions in nomad.

   Python 1 1

5. host_guest host_guest Public

   A Python module to create host-guest complexes for determining interaction energies.

   Python 1

6. crystallite_size_calculator crystallite_size_calculator Public

   Python 1