技能 pymatgen
🔬
處理晶體結構與材料資料。轉換檔案格式、計算相圖、分析對稱性，並存取 Materials Project 資料庫以進行計算材料科學研究。
支援: Claude Codex Code(CC)
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測試它
正在使用「pymatgen」。 Read structure from POSCAR and show its properties
預期結果:
- Formula: Fe2O3 (hematite)
- Lattice: a=5.04 Å, b=5.04 Å, c=13.77 Å
- Space group: R-3c (#167)
- Crystal system: trigonal
- Density: 5.27 g/cm³
- Number of sites: 10
正在使用「pymatgen」。 Convert CIF to POSCAR format
預期結果:
- Successfully converted structure.cif to converted.POSCAR
- Structure contains 10 atoms (Fe4 O6)
- Format: POSCAR (VASP format)
正在使用「pymatgen」。 Query Materials Project for perovskites
預期結果:
- Found 23 stable perovskite structures
- Example: SrTiO3 (mp-5229) - band gap 3.2 eV
- Example: BaTiO3 (mp-2987) - band gap 2.8 eV
- Energy above hull: all < 0.01 eV/atom
安全審計
安全v4 • 1/17/2026
All 537 static findings are false positives. The static analyzer incorrectly flagged markdown documentation syntax (code blocks, inline code formatting) as shell commands and cryptographic terms in documentation text as weak algorithms. The actual Python code uses secure patterns for API key management (environment variables) and performs legitimate materials science file I/O operations. No malicious code, data exfiltration, or security risks found.
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📁 檔案系統存取 (10)
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🌐 網路存取 (14)
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🔑 環境變數 (23)
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審計者: claude 查看審計歷史 →
品質評分
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規範符合性
你能建構什麼
研究穩定化合物
使用 Materials Project 資料庫的資料建立相圖並找出穩定材料。
轉換結構格式
在 CIF、POSCAR、XYZ 等不同格式間轉換晶體結構檔案以供不同模擬代碼使用。
分析晶體對稱性
從結構檔案判定空間群、對稱操作與配位環境。
試試這些提示
讀取結構檔
Read the structure from file 'POSCAR' and show its composition, lattice parameters, and space group.
轉換格式
Convert 'structure.cif' to POSCAR format and save as 'converted.POSCAR'.
相圖
Build a phase diagram for the Li-Fe-O system and identify stable compounds.
Materials Project
Search the Materials Project for stable perovskite structures with band gap between 1.5 and 3.0 eV.
最佳實務
- 一律使用環境變數（MP_API_KEY）保存 API 憑證，切勿硬編碼金鑰
- 讀取後驗證結構以檢查原子重疊或不合理的鍵長
- 在分析前使用 SpacegroupAnalyzer 將結構簡化為原始晶胞
避免
- 不要在腳本中硬編碼 API 金鑰，請改用環境變數
- 比較結構時不要跳過對稱性分析，不同空間群可能外觀相似
- 不要假設自動格式偵測一定有效，不確定時請明確指定格式
常見問題
What file formats does pymatgen support?
Pymatgen 支援 100+ 種格式，包括 CIF、POSCAR、XYZ、PDB、JSON、YAML，以及 VASP、Gaussian、Quantum ESPRESSO、LAMMPS 等的輸入/輸出與更多格式。
How do I get a Materials Project API key?
在 https://next-gen.materialsproject.org/ 建立帳號，並在控制台產生 API 金鑰。將其設定為 MP_API_KEY 環境變數。
Can pymatgen analyze molecular dynamics trajectories?
是的，使用 Xdatcar 讀取 VASP MD 軌跡，並用 DiffusionAnalyzer 從 AIMD 資料計算擴散率與導電率。
How do I generate a supercell?
使用 SupercellTransformation 搭配縮放矩陣，例如：[[2,0,0],[0,2,0],[0,0,2]] 代表 2x2x2 超晶胞。
Does pymatgen work with other simulation codes?
可以，pymatgen 可整合 VASP、Gaussian、Quantum ESPRESSO、LAMMPS、CP2K、ABINIT，並可與 ASE 格式互轉。
How do I analyze coordination environments?
一般情況請使用 pymatgen.analysis.local_env 的 CrystalNN，或使用 VoronoiNN 進行基於 Voronoi 的鄰近原子搜尋。