菜单
Build supercells from a bulk/slab structure by integer or 3×3-matrix multiplication.
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 | supercell-builder |
| description | Build supercells from a bulk/slab structure by integer or 3×3-matrix multiplication. |
| when_to_use | Use to enlarge a unit cell before introducing defects, adsorbates, or molecules. Pair with `supercell-dimension-check` to size correctly. |
| entry | scripts/supercell_builder.py |
# diagonal expansion (n1, n2, n3)
python3 scripts/supercell_builder.py build_supercell \
--folder . --file-name Fe.extxyz --repetitions '[4,4,4]'
# general 3x3 transformation matrix
python3 scripts/supercell_builder.py build_supercell \
--folder . --file-name Fe.extxyz --repetitions '[[2,0,0],[0,2,0],[0,0,1]]' \
--output-name Fe_supercell.extxyz
Default output format: extxyz. If output-name is omitted the file is
written as supercell_<input>.extxyz.