Pinned Repositories
airss_chgnet
asciimatplots
a collection of ascii plotting tools for materials chemistry
badw.github.io
The website for badw
BAP
Bond Angle Printer
doped
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
multipurpose_jupyter_notebooks
phonon-dispersion-projections
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
puppy
phonon unfolding and projections
SMILESBOX
generate molecules from smiles and save to .xyz, .cif, or .vasp (POSCAR) files to use in calculations
badw's Repositories
badw/phonon-dispersion-projections
badw/puppy
phonon unfolding and projections
badw/asciimatplots
a collection of ascii plotting tools for materials chemistry
badw/BAP
Bond Angle Printer
badw/SMILESBOX
generate molecules from smiles and save to .xyz, .cif, or .vasp (POSCAR) files to use in calculations
badw/airss_chgnet
badw/badw.github.io
The website for badw
badw/doped
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
badw/multipurpose_jupyter_notebooks
badw/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
badw/sumo
Heavyweight plotting tools for ab initio calculations