slab-construction-and-surface-modeling

Build slab models for heterogeneous catalysis by generating slabs from bulk references, comparing terminations across Miller indices, and emitting slab file paths with selected terminations for adsorption-ready surfaces.

Determine vacuum thickness and slab thickness for surface modeling by preserving a consistent comparison contract that validates these parameters alongside orthogonality and lll_reduce settings across generated slabs.

Apply atom-fixing strategies when constructing slab supercells using layer-based freezing with layer tolerance and counts, or height-based freezing with explicit z range validation to preserve selective-dynamics state.

Supercell expansion removes selective-dynamics flags in slab construction because it invalidates existing atom constraints, so the Skill flags this and warns that expansion should run only after fixing policies are finalized.

Batch supercell expansions for coverage studies by building slabs from a directory of bulks, emitting all possible terminations for a chosen Miller index, and validating height- and layer-based freezing parameters across the set.

Avoid supercell expansion for adsorption-ready surface models when selective-dynamics flags are critical, because supercell operations invalidate constraints and should only run after atom-fixing policies are fully finalized.