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pymatgen

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pymatgen으로 결정 구조 분석

Auch verfügbar von: davila7

결정 구조 및 재료 데이터를 다룹니다. 파일 형식을 변환하고, 상평형도를 계산하며, 대칭성을 분석하고, 계산 재료과학 연구를 위해 Materials Project 데이터베이스에 접근합니다.

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Teste es

Verwendung von "pymatgen". Read structure from POSCAR and show its properties

Erwartetes Ergebnis:

  • 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

Verwendung von "pymatgen". Convert CIF to POSCAR format

Erwartetes Ergebnis:

  • Successfully converted structure.cif to converted.POSCAR
  • Structure contains 10 atoms (Fe4 O6)
  • Format: POSCAR (VASP format)

Verwendung von "pymatgen". Query Materials Project for perovskites

Erwartetes Ergebnis:

  • 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

Sicherheitsaudit

Sicher
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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⚙️ Externe Befehle (447)
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references/materials_project_api.md:26 references/materials_project_api.md:26 references/materials_project_api.md:44 scripts/phase_diagram_generator.py:39 scripts/phase_diagram_generator.py:37 scripts/phase_diagram_generator.py:39 scripts/phase_diagram_generator.py:39 scripts/phase_diagram_generator.py:40 scripts/phase_diagram_generator.py:41 scripts/phase_diagram_generator.py:43 scripts/phase_diagram_generator.py:45 scripts/phase_diagram_generator.py:56 scripts/phase_diagram_generator.py:56 scripts/phase_diagram_generator.py:64 scripts/phase_diagram_generator.py:175 skill-report.json:46 skill-report.json:191 skill-report.json:207 SKILL.md:70 SKILL.md:70 SKILL.md:371 SKILL.md:655 SKILL.md:657
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안정한 화합물 연구

Materials Project 데이터베이스의 데이터를 사용해 상평형도를 구축하고 안정한 재료를 식별합니다.

구조 형식 변환

서로 다른 시뮬레이션 코드에 맞추기 위해 CIF, POSCAR, XYZ 등 결정 구조 파일 형식을 변환합니다.

결정 대칭성 분석

구조 파일에서 공간군, 대칭 연산, 배위 환경을 결정합니다.

Probiere diese Prompts

구조 파일 읽기 
Read the structure from file 'POSCAR' and show its composition, lattice parameters, and space group.
형식 변환 
Convert 'structure.cif' to POSCAR format and save as 'converted.POSCAR'.
상평형도 
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.

Bewährte Verfahren

  • API 자격 증명은 항상 환경 변수(MP_API_KEY)를 사용하고, 키를 하드코딩하지 마세요
  • 읽기 후 구조를 검증하여 원자 중복이나 비현실적인 결합 길이가 있는지 확인하세요
  • 분석 전에 SpacegroupAnalyzer를 사용해 구조를 원시 셀로 축소하세요

Vermeiden

  • 스크립트에 API 키를 하드코딩하지 마세요 - 대신 환경 변수를 사용하세요
  • 구조를 비교할 때 대칭성 분석을 건너뛰지 마세요 - 다른 공간군은 비슷해 보일 수 있습니다
  • 자동 형식 감지가 항상 작동한다고 가정하지 마세요 - 확신이 없으면 형식을 지정하세요

Häufig gestellte Fragen

pymatgen은 어떤 파일 형식을 지원하나요?
Pymatgen은 CIF, POSCAR, XYZ, PDB, JSON, YAML 및 VASP, Gaussian, Quantum ESPRESSO, LAMMPS 등의 입력/출력을 포함해 100개 이상의 형식을 지원합니다.
Materials Project API 키는 어떻게 얻나요?
https://next-gen.materialsproject.org/ 에서 계정을 생성하고 대시보드에서 API 키를 발급하세요. 이를 MP_API_KEY 환경 변수로 설정하세요.
pymatgen으로 분자동역학 궤적을 분석할 수 있나요?
네, Xdatcar로 VASP MD 궤적을 읽고 DiffusionAnalyzer로 AIMD 데이터의 확산도와 전도도를 계산하세요.
초격자를 어떻게 생성하나요?
스케일링 행렬과 함께 SupercellTransformation을 사용하세요. 예: 2x2x2 초격자의 경우 [[2,0,0],[0,2,0],[0,0,2]].
pymatgen은 다른 시뮬레이션 코드와 함께 동작하나요?
네, pymatgen은 VASP, Gaussian, Quantum ESPRESSO, LAMMPS, CP2K, ABINIT과 통합되며 ASE 형식으로의 변환을 지원합니다.
배위 환경을 어떻게 분석하나요?
일반적인 경우 pymatgen.analysis.local_env의 CrystalNN을 사용하거나, Voronoi 기반 이웃 탐색에는 VoronoiNN을 사용하세요.

Entwicklerdetails

Lizenz

MIT license

Repository

https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/pymatgen

Ref

main

Dateistruktur

📁 references/

📄 analysis_modules.md

📄 core_classes.md

📄 io_formats.md

📄 materials_project_api.md

📄 transformations_workflows.md

📁 scripts/

📄 phase_diagram_generator.py

📄 structure_analyzer.py

📄 structure_converter.py

📄 SKILL.md