Atomsk beta0.13.1 + OVITO3.16.1 reproducible geometric models and actual trajectory analysis.
Run bash run.sh all, or models -> analysis -> time -> render -> check -> plots.
Existingwork is moved to work-history before models rebuilds it; no results are silently overwritten.
Atomsk was built with GNU Fortran13.3 and Netlib LAPACK/BLAS3.12.1. OVITO uses Python3.11 and Tachyon CPU rendering. ASE model generation/Matplotlib plots use calorine/4.0 environment.
Al screw/edge pairs and Voronoi grains are UNRELAXED initial geometry, not equilibrium cores or grain-boundary energies. Cu strain/Frenkel inputs are prescribed geometry. Na1000frame16atom trajectory is actual previously published Yuansuan VASP data (2fs output spacing); no new MD in this package.
Slice selection marks outside the slab for removal. Grain segmentation labels are algorithm IDs, not chemical elements. DXA spatial Burgers vectors include local elastic mapping; crystallographic vectors are separately preserved.
reference/ retains the original models and numeric outputs. No licensed potentials included.
