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mofstructure
mofstructure PublicA python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
Jupyter Notebook 18
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Pairwise-RMSD
Pairwise-RMSD PublicA 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
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nomad-mofschema-plugin
nomad-mofschema-plugin PublicForked from nomad-coe/nomad-schema-plugin-example
A nomad plugin for parsing experimental synthetic conditions in nomad.
Python 1
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host_guest
host_guest PublicA Python module to create host-guest complexes for determining interaction energies.
Python 1
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autografs
autografs PublicForked from DCoupry/autografs
Python library for generation of MOFs, COFs, Zeolites...
Python
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