メニュー
Build a coherent lattice-matched interface between two bulk structures using the pymatgen ZSL algorithm.
Codex または Claude でインストール この Prompt をコピーして Codex、Claude、または他のアシスタントに貼り付けると、Skill ページを確認してインストールできます。
SOC 職業分類に基づく
Build common bulk crystal structures (FCC/BCC/HCP/diamond/zincblende/...) using ASE.
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).
Workflows for nanoparticles, carbon nanotubes, nanoshells, confined/filled systems, and atomic text patterns.
| name | interface-builder |
| description | Build a coherent lattice-matched interface between two bulk structures using the pymatgen ZSL algorithm. |
| when_to_use | Use to create a strain-matched film/substrate interface from two bulk crystals. Read the `interface-building` skill first for tolerance tuning, gap sizing, and termination considerations. |
| entry | scripts/interface_builder.py |
python3 scripts/interface_builder.py build_interface \
--structure-1 Fe.extxyz --structure-2 SiO2.extxyz \
--miller-1 '[1,0,0]' --miller-2 '[0,0,1]' \
--gap 2.5 --thickness-1 4 --thickness-2 4 \
--max-area 400 --max-length-tol 0.03 --max-angle-tol 0.01 \
--output-file-name Fe-SiO2_interface.extxyz
For dissimilar lattices try relaxed tolerances: --max-length-tol 0.15 --max-angle-tol 0.1. If the lowest-strain match still breaks structural
units (PS4 tetrahedra, dimers, …), build the slab manually with
surface-builder and stack — see the interface-building skill.