I mainly use this package for geometry construction in LAMMPS, with some examples provided in the repository; of course, it can also be used for other software. Particles of specified geometries are ...

Abstract: Density functional theory (DFT) simulations are used to model hole trapping reactions at hydrogencontaining defects in the bulk of amorphous $\mathrm{SiO}_{2}\left(\mathbf{a}-\mathrm{SiO}_{2 ...