git clone https://github.com/badw/smilesbox.git
cd smilesbox
pip install .
an example Jupyter Notebook can be found here:
./examples/example.ipynb
- make different cell shapes
- add more than one molecule to the cell
- apply to surface slab models
-
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generate molecules from smiles and save to .xyz, .cif, or .vasp (POSCAR) files to use in calculations
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badw/SMILESBOX
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generate molecules from smiles and save to .xyz, .cif, or .vasp (POSCAR) files to use in calculations
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