القائمة
Build supercells from a bulk/slab structure by integer or 3×3-matrix multiplication.
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
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.