slab-construction-and-surface-modeling

What problem does it solve?

Prevents inconsistent slab generation and broken adsorption workflows by standardizing termination choices, vacuum and slab thickness, fixing strategies, and the timing of supercell expansions so downstream adsorption and calculation steps remain valid and reproducible.

Core Features & Use Cases

• Build slabs from a single bulk reference or a directory of bulks while emitting all possible terminations for a chosen Miller index.
• Provide clear atom-freezing strategies: layer-based freezing with layer tolerance and layer counts, and height-based freezing with explicit z range validation.
• Preserve a consistent comparison contract for slab_thickness, vacuum_thickness, orthogonality, and lll_reduce when comparing surfaces.
• Warn that supercell expansion removes selective-dynamics flags and should be run only after fixing policies are finalized.
• Use case: prepare adsorption-ready surface models for heterogeneous catalysis screening, then hand off fixed slabs to adsorption-site-screening.

Quick Start

Build slabs from a bulk reference using a chosen Miller index, apply a deliberate layer- or height-based fixing strategy, and return slab file paths, selected terminations, fixing parameters, and whether supercell invalidated selective-dynamics flags.