Fähigkeiten pymatgen
🔬

pymatgen

Sicher ⚡ Enthält Skripte⚙️ Externe Befehle📁 Dateisystemzugriff🌐 Netzwerkzugriff🔑 Umgebungsvariablen

Analisar estruturas cristalinas com pymatgen

Auch verfügbar von: davila7

Trabalhe com estruturas cristalinas e dados de materiais. Converta formatos de arquivo, compute diagramas de fase, analise simetria e acesse o banco de dados do Materials Project para pesquisa em ciência de materiais computacional.

Unterstützt: Claude Codex Code(CC)
🥉 75 Bronze
1

Die Skill-ZIP herunterladen

2

In Claude hochladen

Gehe zu Einstellungen → Fähigkeiten → Skills → Skill hochladen

3

Einschalten und loslegen

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.

10
Gescannte Dateien
4,081
Analysierte Zeilen
5
befunde
4
Gesamtzahl Audits

Risikofaktoren

⚡ Enthält Skripte (6)
references/analysis_modules.md:139-144 references/io_formats.md:185-188 references/io_formats.md:400-403 references/transformations_workflows.md:212-215 references/transformations_workflows.md:434-437 SKILL.md:122-126
⚙️ Externe Befehle (447)
references/analysis_modules.md:9-43 references/analysis_modules.md:43-47 references/analysis_modules.md:47-55 references/analysis_modules.md:55-61 references/analysis_modules.md:61-77 references/analysis_modules.md:77-83 references/analysis_modules.md:83-96 references/analysis_modules.md:96-102 references/analysis_modules.md:102-108 references/analysis_modules.md:108-112 references/analysis_modules.md:112-132 references/analysis_modules.md:132-138 references/analysis_modules.md:138-159 references/analysis_modules.md:159-165 references/analysis_modules.md:165-178 references/analysis_modules.md:178-182 references/analysis_modules.md:182-192 references/analysis_modules.md:192-198 references/analysis_modules.md:198-219 references/analysis_modules.md:219-223 references/analysis_modules.md:223-242 references/analysis_modules.md:242-246 references/analysis_modules.md:246-263 references/analysis_modules.md:263-267 references/analysis_modules.md:267-279 references/analysis_modules.md:279-285 references/analysis_modules.md:285-295 references/analysis_modules.md:295-299 references/analysis_modules.md:299-305 references/analysis_modules.md:305-311 references/analysis_modules.md:311-335 references/analysis_modules.md:335-339 references/analysis_modules.md:339-359 references/analysis_modules.md:359-363 references/analysis_modules.md:363-371 references/analysis_modules.md:371-377 references/analysis_modules.md:377-390 references/analysis_modules.md:390-394 references/analysis_modules.md:394-399 references/analysis_modules.md:399-403 references/analysis_modules.md:403-417 references/analysis_modules.md:417-423 references/analysis_modules.md:423-436 references/analysis_modules.md:436-440 references/analysis_modules.md:440-455 references/analysis_modules.md:455-461 references/analysis_modules.md:461-467 references/analysis_modules.md:467-471 references/analysis_modules.md:471-483 references/analysis_modules.md:483-489 references/analysis_modules.md:489-497 references/analysis_modules.md:497-503 references/analysis_modules.md:503-511 references/analysis_modules.md:511-515 references/analysis_modules.md:515-520 references/analysis_modules.md:520-526 references/core_classes.md:3 references/core_classes.md:20-29 references/core_classes.md:29-32 references/core_classes.md:32-33 references/core_classes.md:33-34 references/core_classes.md:34-35 references/core_classes.md:35-36 references/core_classes.md:36-37 references/core_classes.md:37 references/core_classes.md:37 references/core_classes.md:37-38 references/core_classes.md:38-43 references/core_classes.md:43-50 references/core_classes.md:50-55 references/core_classes.md:55-59 references/core_classes.md:59-66 references/core_classes.md:66-75 references/core_classes.md:75-78 references/core_classes.md:78-79 references/core_classes.md:79-80 references/core_classes.md:80-81 references/core_classes.md:81-82 references/core_classes.md:82-85 references/core_classes.md:85-86 references/core_classes.md:86-87 references/core_classes.md:87-88 references/core_classes.md:88-89 references/core_classes.md:89-90 references/core_classes.md:90-97 references/core_classes.md:97-113 references/core_classes.md:113-116 references/core_classes.md:116-117 references/core_classes.md:117-118 references/core_classes.md:118-121 references/core_classes.md:121-122 references/core_classes.md:122-123 references/core_classes.md:123-124 references/core_classes.md:124-125 references/core_classes.md:125-126 references/core_classes.md:126-133 references/core_classes.md:133-137 references/core_classes.md:137-142 references/core_classes.md:142-146 references/core_classes.md:146-149 references/core_classes.md:149-150 references/core_classes.md:150-153 references/core_classes.md:153-154 references/core_classes.md:154-155 references/core_classes.md:155-156 references/core_classes.md:156 references/core_classes.md:156 references/core_classes.md:156-160 references/core_classes.md:160 references/core_classes.md:160-163 references/core_classes.md:163-179 references/core_classes.md:179-182 references/core_classes.md:182-191 references/core_classes.md:191-196 references/core_classes.md:196-197 references/core_classes.md:197-198 references/core_classes.md:198-199 references/core_classes.md:199-200 references/core_classes.md:200-201 references/core_classes.md:201-202 references/core_classes.md:202-203 references/core_classes.md:203-206 references/core_classes.md:206-207 references/core_classes.md:207-208 references/core_classes.md:208-209 references/core_classes.md:209-210 references/core_classes.md:210-213 references/core_classes.md:213-216 references/core_classes.md:216-217 references/core_classes.md:217-218 references/core_classes.md:218-219 references/core_classes.md:219-220 references/core_classes.md:220-221 references/core_classes.md:221-222 references/core_classes.md:222-223 references/core_classes.md:223-224 references/core_classes.md:224-228 references/core_classes.md:228 references/core_classes.md:228-231 references/core_classes.md:231-242 references/core_classes.md:242-245 references/core_classes.md:245-246 references/core_classes.md:246-247 references/core_classes.md:247-248 references/core_classes.md:248-249 references/core_classes.md:249-252 references/core_classes.md:252-253 references/core_classes.md:253-254 references/core_classes.md:254-255 references/core_classes.md:255-256 references/core_classes.md:256-257 references/core_classes.md:257-261 references/core_classes.md:261 references/core_classes.md:261-263 references/core_classes.md:263-276 references/core_classes.md:276-286 references/core_classes.md:286-287 references/core_classes.md:287-292 references/core_classes.md:292-297 references/core_classes.md:297-309 references/core_classes.md:309-310 references/core_classes.md:310-314 references/core_classes.md:314 references/core_classes.md:314-315 references/core_classes.md:315 references/core_classes.md:315-316 references/core_classes.md:316-317 references/io_formats.md:7 references/io_formats.md:7 references/io_formats.md:11-21 references/io_formats.md:21-25 references/io_formats.md:25-34 references/io_formats.md:34-41 references/io_formats.md:41-55 references/io_formats.md:55-66 references/io_formats.md:66-80 references/io_formats.md:80-90 references/io_formats.md:90-97 references/io_formats.md:97-102 references/io_formats.md:102-105 references/io_formats.md:105-110 references/io_formats.md:110-127 references/io_formats.md:127-137 references/io_formats.md:137-157 references/io_formats.md:157-161 references/io_formats.md:161-178 references/io_formats.md:178-184 references/io_formats.md:184-200 references/io_formats.md:200-206 references/io_formats.md:206-225 references/io_formats.md:225-231 references/io_formats.md:231-241 references/io_formats.md:241-245 references/io_formats.md:245-261 references/io_formats.md:261-265 references/io_formats.md:265-271 references/io_formats.md:271-275 references/io_formats.md:275-284 references/io_formats.md:284-288 references/io_formats.md:288-293 references/io_formats.md:293-297 references/io_formats.md:297-302 references/io_formats.md:302-306 references/io_formats.md:306-319 references/io_formats.md:319-323 references/io_formats.md:323-328 references/io_formats.md:328-332 references/io_formats.md:332-337 references/io_formats.md:337-343 references/io_formats.md:343-351 references/io_formats.md:351-355 references/io_formats.md:355-365 references/io_formats.md:365-369 references/io_formats.md:369-374 references/io_formats.md:374-378 references/io_formats.md:378-390 references/io_formats.md:390-398 references/io_formats.md:398-415 references/io_formats.md:415-423 references/io_formats.md:423-433 references/io_formats.md:433-439 references/io_formats.md:439-446 references/io_formats.md:446-450 references/io_formats.md:450 references/io_formats.md:450-452 references/materials_project_api.md:7 references/materials_project_api.md:13-15 references/materials_project_api.md:15-25 references/materials_project_api.md:25-27 references/materials_project_api.md:27-35 references/materials_project_api.md:35-47 references/materials_project_api.md:47-49 references/materials_project_api.md:49-55 references/materials_project_api.md:55-66 references/materials_project_api.md:66-70 references/materials_project_api.md:70-78 references/materials_project_api.md:78-82 references/materials_project_api.md:82-89 references/materials_project_api.md:89-93 references/materials_project_api.md:93-103 references/materials_project_api.md:103-109 references/materials_project_api.md:109-116 references/materials_project_api.md:116-120 references/materials_project_api.md:120-128 references/materials_project_api.md:128-134 references/materials_project_api.md:134-154 references/materials_project_api.md:154-158 references/materials_project_api.md:158-167 references/materials_project_api.md:167-173 references/materials_project_api.md:173-188 references/materials_project_api.md:188-192 references/materials_project_api.md:192-207 references/materials_project_api.md:207-211 references/materials_project_api.md:211-215 references/materials_project_api.md:215-221 references/materials_project_api.md:221-234 references/materials_project_api.md:234-238 references/materials_project_api.md:238-251 references/materials_project_api.md:251-255 references/materials_project_api.md:255-262 references/materials_project_api.md:262-266 references/materials_project_api.md:266-276 references/materials_project_api.md:276-280 references/materials_project_api.md:280-290 references/materials_project_api.md:290-294 references/materials_project_api.md:294-300 references/materials_project_api.md:300-304 references/materials_project_api.md:304-310 references/materials_project_api.md:310-314 references/materials_project_api.md:314-324 references/materials_project_api.md:324-330 references/materials_project_api.md:330-347 references/materials_project_api.md:347-351 references/materials_project_api.md:351-361 references/materials_project_api.md:361-367 references/materials_project_api.md:367-380 references/materials_project_api.md:380-393 references/materials_project_api.md:393-402 references/materials_project_api.md:402-406 references/materials_project_api.md:406-420 references/materials_project_api.md:420-424 references/materials_project_api.md:424-434 references/materials_project_api.md:434-440 references/materials_project_api.md:440-451 references/materials_project_api.md:451-455 references/materials_project_api.md:455-465 references/materials_project_api.md:465-469 references/materials_project_api.md:469-476 references/materials_project_api.md:476-482 references/materials_project_api.md:482-500 references/materials_project_api.md:500-511 references/transformations_workflows.md:11 references/transformations_workflows.md:17-27 references/transformations_workflows.md:27-33 references/transformations_workflows.md:33-43 references/transformations_workflows.md:43-49 references/transformations_workflows.md:49-54 references/transformations_workflows.md:54-60 references/transformations_workflows.md:60-65 references/transformations_workflows.md:65-71 references/transformations_workflows.md:71-76 references/transformations_workflows.md:76-82 references/transformations_workflows.md:82-87 references/transformations_workflows.md:87-93 references/transformations_workflows.md:93-99 references/transformations_workflows.md:99-105 references/transformations_workflows.md:105-110 references/transformations_workflows.md:110-114 references/transformations_workflows.md:114-120 references/transformations_workflows.md:120-130 references/transformations_workflows.md:130-136 references/transformations_workflows.md:136-142 references/transformations_workflows.md:142-148 references/transformations_workflows.md:148-154 references/transformations_workflows.md:154-160 references/transformations_workflows.md:160-165 references/transformations_workflows.md:165-171 references/transformations_workflows.md:171-182 references/transformations_workflows.md:182-186 references/transformations_workflows.md:186-202 references/transformations_workflows.md:202-210 references/transformations_workflows.md:210-237 references/transformations_workflows.md:237-243 references/transformations_workflows.md:243-266 references/transformations_workflows.md:266-272 references/transformations_workflows.md:272-316 references/transformations_workflows.md:316-322 references/transformations_workflows.md:322-355 references/transformations_workflows.md:355-361 references/transformations_workflows.md:361-391 references/transformations_workflows.md:391-397 references/transformations_workflows.md:397-426 references/transformations_workflows.md:426-432 references/transformations_workflows.md:432-457 references/transformations_workflows.md:457-463 references/transformations_workflows.md:463-488 references/transformations_workflows.md:488-494 references/transformations_workflows.md:494-524 references/transformations_workflows.md:524-530 references/transformations_workflows.md:530-570 references/transformations_workflows.md:570-576 SKILL.md:33-43 SKILL.md:43-47 SKILL.md:47-64 SKILL.md:64-68 SKILL.md:68-71 SKILL.md:71-73 SKILL.md:73-85 SKILL.md:85-94 SKILL.md:94-99 SKILL.md:99-102 SKILL.md:102-118 SKILL.md:118-121 SKILL.md:121-139 SKILL.md:139-141 SKILL.md:141-148 SKILL.md:148-156 SKILL.md:156-159 SKILL.md:159-165 SKILL.md:165-167 SKILL.md:167-174 SKILL.md:174-187 SKILL.md:187-190 SKILL.md:190-200 SKILL.md:200-203 SKILL.md:203-209 SKILL.md:209-211 SKILL.md:211-218 SKILL.md:218-247 SKILL.md:247-250 SKILL.md:250-256 SKILL.md:256-258 SKILL.md:258 SKILL.md:258-265 SKILL.md:265-282 SKILL.md:282-285 SKILL.md:285-299 SKILL.md:299-301 SKILL.md:301 SKILL.md:301-308 SKILL.md:308-325 SKILL.md:325-328 SKILL.md:328-343 SKILL.md:343-346 SKILL.md:346-361 SKILL.md:361-363 SKILL.md:363 SKILL.md:363-371 SKILL.md:371-374 SKILL.md:374-399 SKILL.md:399-401 SKILL.md:401-408 SKILL.md:408-426 SKILL.md:426-429 SKILL.md:429-446 SKILL.md:446-448 SKILL.md:448 SKILL.md:448-453 SKILL.md:453-464 SKILL.md:464-467 SKILL.md:467-476 SKILL.md:476-479 SKILL.md:479-488 SKILL.md:488-490 SKILL.md:490-494 SKILL.md:494-498 SKILL.md:498-500 SKILL.md:500-502 SKILL.md:502-504 SKILL.md:504-506 SKILL.md:506-508 SKILL.md:508-510 SKILL.md:510-512 SKILL.md:512-516 SKILL.md:516-517 SKILL.md:517-518 SKILL.md:518-519 SKILL.md:519-520 SKILL.md:520-528 SKILL.md:528-543 SKILL.md:543-547 SKILL.md:547-566 SKILL.md:566-570 SKILL.md:570-585 SKILL.md:585-587 SKILL.md:587-593 SKILL.md:593-594 SKILL.md:594-595 SKILL.md:595-600 SKILL.md:600 SKILL.md:600-603 SKILL.md:603 SKILL.md:603-607 SKILL.md:607-614 SKILL.md:614 SKILL.md:614-616 SKILL.md:616-635 SKILL.md:635-651 SKILL.md:651-653 SKILL.md:653-656 SKILL.md:656-658 SKILL.md:658-661 SKILL.md:661-664 SKILL.md:664-667 SKILL.md:667-671 SKILL.md:671-683 SKILL.md:683
📁 Dateisystemzugriff (10)
references/core_classes.md:269 references/io_formats.md:115 references/io_formats.md:122 references/materials_project_api.md:29 references/materials_project_api.md:29 references/materials_project_api.md:29 references/materials_project_api.md:29 references/materials_project_api.md:414 scripts/structure_analyzer.py:251 scripts/structure_analyzer.py:258
🌐 Netzwerkzugriff (14)
references/materials_project_api.md:19 references/materials_project_api.md:504 references/materials_project_api.md:505 references/materials_project_api.md:506 references/materials_project_api.md:507 scripts/phase_diagram_generator.py:42 skill-report.json:6 skill-report.json:207 SKILL.md:370 SKILL.md:675 SKILL.md:676 SKILL.md:677 SKILL.md:678 SKILL.md:679
🔑 Umgebungsvariablen (23)
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
Auditiert von: claude Audit-Verlauf anzeigen →

Qualitätsbewertung

68
Architektur
100
Wartbarkeit
85
Inhalt
21
Community
100
Sicherheit
78
Spezifikationskonformität

Was du bauen kannst

Pesquisar compostos estáveis

Construa diagramas de fase e identifique materiais estáveis usando dados do banco de dados do Materials Project.

Converter formatos de estrutura

Converta arquivos de estruturas cristalinas entre CIF, POSCAR, XYZ e outros formatos para diferentes códigos de simulação.

Analisar simetria cristalina

Determine grupos espaciais, operações de simetria e ambientes de coordenação a partir de arquivos de estrutura.

Probiere diese Prompts

Ler arquivo de estrutura 
Read the structure from file 'POSCAR' and show its composition, lattice parameters, and space group.
Converter formato 
Convert 'structure.cif' to POSCAR format and save as 'converted.POSCAR'.
Diagrama de fase 
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

  • Sempre use variáveis de ambiente (MP_API_KEY) para credenciais de API, nunca codifique chaves
  • Valide estruturas após a leitura para verificar átomos sobrepostos ou comprimentos de ligação irreais
  • Use SpacegroupAnalyzer para reduzir estruturas a células primitivas antes da análise

Vermeiden

  • Não codifique chaves de API em scripts - use variáveis de ambiente em vez disso
  • Não pule a análise de simetria ao comparar estruturas - diferentes grupos espaciais podem parecer semelhantes
  • Não presuma que a detecção automática de formato sempre funciona - especifique o formato quando não tiver certeza

Häufig gestellte Fragen

Quais formatos de arquivo o pymatgen suporta?
O Pymatgen suporta mais de 100 formatos, incluindo CIF, POSCAR, XYZ, PDB, JSON, YAML e entradas/saídas para VASP, Gaussian, Quantum ESPRESSO, LAMMPS e mais.
Como obtenho uma chave de API do Materials Project?
Crie uma conta em https://next-gen.materialsproject.org/ e gere uma chave de API no seu painel. Defina-a como a variável de ambiente MP_API_KEY.
O pymatgen pode analisar trajetórias de dinâmica molecular?
Sim, use Xdatcar para ler trajetórias de MD do VASP e DiffusionAnalyzer para calcular difusividade e condutividade a partir de dados de AIMD.
Como gero uma supercélula?
Use SupercellTransformation com uma matriz de escala, por exemplo: [[2,0,0],[0,2,0],[0,0,2]] para uma supercélula 2x2x2.
O pymatgen funciona com outros códigos de simulação?
Sim, o pymatgen integra-se ao VASP, Gaussian, Quantum ESPRESSO, LAMMPS, CP2K, ABINIT e pode converter para/de o formato ASE.
Como analiso ambientes de coordenação?
Use CrystalNN de pymatgen.analysis.local_env para casos gerais, ou VoronoiNN para identificação de vizinhos baseada em Voronoi.

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