surface-builder

name	surface-builder
description	Build a surface slab (Miller indices, layers, vacuum) from a bulk crystal, optionally first symmetrizing to the conventional cell.
when_to_use	Use to construct an arbitrary (hkl) slab from a bulk structure. Read the `surface-creation` skill for picking Miller indices, layer count, and vacuum thickness; read `surface-defect-creation` / `surface-adsorption` for follow-on steps.
entry	scripts/surface_builder.py

Surface Builder

python3 scripts/surface_builder.py build_surface \
  --folder . --file-name Fe.extxyz \
  --miller-indices '[1,0,0]' --layers 5 --vacuum 15.0 \
  --need-conventional true \
  --output-name Fe_100.extxyz

need_conventional=true runs pymatgen.symmetry.analyzer.SpacegroupAnalyzer first to produce the conventional standard cell — strongly recommended for anything coming out of Materials Project (often primitive).