菜单
Build common bulk crystal structures (FCC/BCC/HCP/diamond/zincblende/...) using ASE.
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 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).
Workflows for nanoparticles, carbon nanotubes, nanoshells, confined/filled systems, and atomic text patterns.
| name | crystal-builder |
| description | Build common bulk crystal structures (FCC/BCC/HCP/diamond/zincblende/...) using ASE. |
| when_to_use | Use when the user asks to construct a bulk crystal from scratch given an element (or compound such as NaCl) and a crystal structure type. Not for surfaces, slabs, or molecules. |
| entry | scripts/crystal_builder.py |
Generates bulk crystal structures via ase.build.bulk and writes them to the
sandbox output directory. Two CLI sub-commands:
build_bulk_crystal — create a structure for one element + crystalstructure.list_crystal_structures — list every supported crystalstructure value.python3 scripts/crystal_builder.py build_bulk_crystal --element Fe --crystalstructure bcc --a 2.87
python3 scripts/crystal_builder.py build_bulk_crystal --element NaCl --crystalstructure rocksalt --a 5.64
python3 scripts/crystal_builder.py list_crystal_structures
For full per-tool help, run with -h. For deeper guidance on choosing
crystalstructure and lattice constants, read
references/notes.md.