analysis_modules

This reference documents pymatgen's extensive analysis capabilities for materials characterization, property prediction, and computational analysis.

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Content

# Pymatgen Analysis Modules Reference

This reference documents pymatgen's extensive analysis capabilities for materials characterization, property prediction, and computational analysis.

## Phase Diagrams and Thermodynamics

### Phase Diagram Construction

```python
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
from pymatgen.entries.computed_entries import ComputedEntry

# Create entries (composition and energy per atom)
entries = [
    ComputedEntry("Fe", -8.4),
    ComputedEntry("O2", -4.9),
    ComputedEntry("FeO", -6.7),
    ComputedEntry("Fe2O3", -8.3),
    Compute

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