7 projects
mofstructure
A Python tool to deconstruct MOFs into building units and compute porosity. The code removes guests from MOFs and all porous systems, computes SMILES strings and InChIKeys of all building units.
omsdetector_forked
Forked omsdetector to make it compliant with current python versions and dependencies
stacking-2d-systems
A python package for creating stack layers of 2D systems.
crystallite-size-calculator
None
whoosh_update
Updated version of Whoosh with Python 3.9+ support
gulp_setup
A python script to convert any ase input file to gulp (.gin)
