Skill · em Dados, IA e pesquisa

pymatgen

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

Procedência

Origem: davila7/claude-code-templates
Caminho: cli-tool/components/skills/scientific/pymatgen
Versão fixada: 57f899e5394bb8ca166f38eacae8f0853cbfe033
Licença: MIT
Espelhado em 25/09/2026
nenhum download no Claude Code Templates (lido em 25/09/2026)

Antes de instalar

9 arquivos · 101 KB · inclui 3 scripts que executam: scripts/phase_diagram_generator.py, scripts/structure_analyzer.py, scripts/structure_converter.py

Instalar na sua CLI

O comando baixa a versão fixada (commit 57f899e) direto da origem, para a pasta que a CLI lê. Precisa de curl (macOS e Linux); no Windows não há comando, porque o Rook Labs é para macOS.

Claude Code

Neste projeto: instala em .claude/skills/pymatgen/.

d=".claude/skills/pymatgen"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pymatgen"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/analysis_modules.md" "$u/references/analysis_modules.md" \
  -o "$d/references/core_classes.md" "$u/references/core_classes.md" \
  -o "$d/references/io_formats.md" "$u/references/io_formats.md" \
  -o "$d/references/materials_project_api.md" "$u/references/materials_project_api.md" \
  -o "$d/references/transformations_workflows.md" "$u/references/transformations_workflows.md" \
  -o "$d/scripts/phase_diagram_generator.py" "$u/scripts/phase_diagram_generator.py" \
  -o "$d/scripts/structure_analyzer.py" "$u/scripts/structure_analyzer.py" \
  -o "$d/scripts/structure_converter.py" "$u/scripts/structure_converter.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Global: instala em ~/.claude/skills/pymatgen/.

d="$HOME/.claude/skills/pymatgen"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pymatgen"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/analysis_modules.md" "$u/references/analysis_modules.md" \
  -o "$d/references/core_classes.md" "$u/references/core_classes.md" \
  -o "$d/references/io_formats.md" "$u/references/io_formats.md" \
  -o "$d/references/materials_project_api.md" "$u/references/materials_project_api.md" \
  -o "$d/references/transformations_workflows.md" "$u/references/transformations_workflows.md" \
  -o "$d/scripts/phase_diagram_generator.py" "$u/scripts/phase_diagram_generator.py" \
  -o "$d/scripts/structure_analyzer.py" "$u/scripts/structure_analyzer.py" \
  -o "$d/scripts/structure_converter.py" "$u/scripts/structure_converter.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Codex

Neste projeto: instala em .agents/skills/pymatgen/.

d=".agents/skills/pymatgen"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pymatgen"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/analysis_modules.md" "$u/references/analysis_modules.md" \
  -o "$d/references/core_classes.md" "$u/references/core_classes.md" \
  -o "$d/references/io_formats.md" "$u/references/io_formats.md" \
  -o "$d/references/materials_project_api.md" "$u/references/materials_project_api.md" \
  -o "$d/references/transformations_workflows.md" "$u/references/transformations_workflows.md" \
  -o "$d/scripts/phase_diagram_generator.py" "$u/scripts/phase_diagram_generator.py" \
  -o "$d/scripts/structure_analyzer.py" "$u/scripts/structure_analyzer.py" \
  -o "$d/scripts/structure_converter.py" "$u/scripts/structure_converter.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Global: instala em ~/.agents/skills/pymatgen/.

d="$HOME/.agents/skills/pymatgen"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pymatgen"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/analysis_modules.md" "$u/references/analysis_modules.md" \
  -o "$d/references/core_classes.md" "$u/references/core_classes.md" \
  -o "$d/references/io_formats.md" "$u/references/io_formats.md" \
  -o "$d/references/materials_project_api.md" "$u/references/materials_project_api.md" \
  -o "$d/references/transformations_workflows.md" "$u/references/transformations_workflows.md" \
  -o "$d/scripts/phase_diagram_generator.py" "$u/scripts/phase_diagram_generator.py" \
  -o "$d/scripts/structure_analyzer.py" "$u/scripts/structure_analyzer.py" \
  -o "$d/scripts/structure_converter.py" "$u/scripts/structure_converter.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Antigravity

Neste projeto: instala em .agents/skills/pymatgen/.

d=".agents/skills/pymatgen"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pymatgen"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/analysis_modules.md" "$u/references/analysis_modules.md" \
  -o "$d/references/core_classes.md" "$u/references/core_classes.md" \
  -o "$d/references/io_formats.md" "$u/references/io_formats.md" \
  -o "$d/references/materials_project_api.md" "$u/references/materials_project_api.md" \
  -o "$d/references/transformations_workflows.md" "$u/references/transformations_workflows.md" \
  -o "$d/scripts/phase_diagram_generator.py" "$u/scripts/phase_diagram_generator.py" \
  -o "$d/scripts/structure_analyzer.py" "$u/scripts/structure_analyzer.py" \
  -o "$d/scripts/structure_converter.py" "$u/scripts/structure_converter.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Global: instala em ~/.gemini/antigravity-cli/skills/pymatgen/.

d="$HOME/.gemini/antigravity-cli/skills/pymatgen"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pymatgen"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/analysis_modules.md" "$u/references/analysis_modules.md" \
  -o "$d/references/core_classes.md" "$u/references/core_classes.md" \
  -o "$d/references/io_formats.md" "$u/references/io_formats.md" \
  -o "$d/references/materials_project_api.md" "$u/references/materials_project_api.md" \
  -o "$d/references/transformations_workflows.md" "$u/references/transformations_workflows.md" \
  -o "$d/scripts/phase_diagram_generator.py" "$u/scripts/phase_diagram_generator.py" \
  -o "$d/scripts/structure_analyzer.py" "$u/scripts/structure_analyzer.py" \
  -o "$d/scripts/structure_converter.py" "$u/scripts/structure_converter.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Peça ao Rook

Já usa o Rook Labs? Cole no chat do Rook: instale a skill https://rooklabs.sh/marketplace/cct.pymatgen

Prévia do SKILL.md

---
name: pymatgen
description: "Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science."
---

# Pymatgen - Python Materials Genomics

## Overview

Pymatgen is a comprehensive Python library for materials analysis that powers the Materials Project. Create, analyze, and manipulate crystal structures and molecules, compute phase diagrams and thermodynamic properties, analyze electronic structure (band structures, DOS), generate surfaces and interfaces, and access Ma…

## When to Use This Skill

This skill should be used when:
- Working with crystal structures or molecular systems in materials science
- Converting between structure file formats (CIF, POSCAR, XYZ, etc.)
- Analyzing symmetry, space groups, or coordination environments
- Computing phase diagrams or assessing thermodynamic stability
- Analyzing electronic structure data (band gaps, DOS, band structures)
- Generating surfaces, slabs, or studying interfaces
- Accessing the Materials Project database programmatically
- Setting up high-throughput computational workflows
- Analyzing diffusion, magnetism, or mechanical properties
- Working with VASP, Gaussian, Quantum ESPRESSO, or other computational codes

## Quick Start Guide

### Installation

```bash
# Core pymatgen
uv pip install pymatgen

# With Materials Project API access
uv pip install pymatgen mp-api

# Optional dependencies for extended functionality
uv pip install pymatgen[analysis]  # Additional analysis tools
uv pip install pymatgen[vis]       # Visualization tools
```
…

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