菜单
Build a surface slab (Miller indices, layers, vacuum) from a bulk crystal, optionally first symmetrizing to the conventional cell.
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
基于 SOC 职业分类
Build common bulk crystal structures (FCC/BCC/HCP/diamond/zincblende/...) using ASE.
Build a coherent lattice-matched interface between two bulk structures using the pymatgen ZSL algorithm.
Workflow, lattice-matching strategies, and pitfalls for building interfaces between two crystals/surfaces.
Strategies for searching, filtering, and downloading structures from the Materials Project (MP) database.
Workflow for building Metal-Organic Framework (MOF) structures (MOF-5, Cu-BTC, IRMOF series, custom).
Methods for building isolated molecules (ASE database, SMILES via RDKit, organometallics, endohedral cages, NEB pathways).
| 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 |
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).