transformations_workflows

This reference documents pymatgen's transformation framework and provides recipes for common materials science workflows.

Skills
Scientific
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Install (Claude Code)

mkdir -p .claude/skills/transformations-workflows && curl -fsSL https://doutorai.pt/data/lib/skills__transformations-workflows.md -o .claude/skills/transformations-workflows/SKILL.md

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Content

# Pymatgen Transformations and Common Workflows

This reference documents pymatgen's transformation framework and provides recipes for common materials science workflows.

## Transformation Framework

Transformations provide a systematic way to modify structures while tracking the history of modifications.

### Standard Transformations

Located in `pymatgen.transformations.standard_transformations`.

#### SupercellTransformation

Create supercells with arbitrary scaling matrices.

```python
from pymatgen.transformations.standard_transformations import SupercellTransformation

# Simple 2x2x2 su

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