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Benjamin Williamson's Projects

asciimatplots icon asciimatplots

a collection of ascii plotting tools for materials chemistry

doped icon doped

doped is a python package for setting up, parsing and analysing ab-initio defect calculations.

plastic-crystal-predictor icon plastic-crystal-predictor

Uses chgnet (https://github.com/CederGroupHub/chgnet) and airsspy (https://github.com/zhubonan/airsspy) to roughly predict new plastic crystal compositions before running DFT

smilesbox icon smilesbox

generate molecules from smiles and save to .xyz, .cif, or .vasp (POSCAR) files to use in calculations

sumo icon sumo

Heavyweight plotting tools for ab initio calculations

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