Molecular modelling toolkit for amorphous oxide systems (SiO2, Ta2O5, GaO). LAMMPS/ReaxFF simulations, DFT post-processing scripts, and structural datasets for amorphous oxide materials research.
python dft hpc molecular-dynamics lammps materials-science reaxff computational-materials-science semiconductor-materials amorphous-oxides
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Updated
Aug 19, 2026 - Python