686 lines
20 KiB
Markdown
686 lines
20 KiB
Markdown
---
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name: pymatgen
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description: "Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science."
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---
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# Pymatgen - Python Materials Genomics
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## Overview
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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 Materials Project's database of computed materials. Supports 100+ file formats from various computational codes.
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## When to Use This Skill
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This skill should be used when:
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- Working with crystal structures or molecular systems in materials science
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- Converting between structure file formats (CIF, POSCAR, XYZ, etc.)
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- Analyzing symmetry, space groups, or coordination environments
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- Computing phase diagrams or assessing thermodynamic stability
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- Analyzing electronic structure data (band gaps, DOS, band structures)
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- Generating surfaces, slabs, or studying interfaces
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- Accessing the Materials Project database programmatically
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- Setting up high-throughput computational workflows
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- Analyzing diffusion, magnetism, or mechanical properties
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- Working with VASP, Gaussian, Quantum ESPRESSO, or other computational codes
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## Quick Start Guide
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### Installation
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```bash
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# Core pymatgen
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uv pip install pymatgen
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# With Materials Project API access
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uv pip install pymatgen mp-api
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# Optional dependencies for extended functionality
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uv pip install pymatgen[analysis] # Additional analysis tools
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uv pip install pymatgen[vis] # Visualization tools
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```
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### Basic Structure Operations
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```python
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from pymatgen.core import Structure, Lattice
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# Read structure from file (automatic format detection)
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struct = Structure.from_file("POSCAR")
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# Create structure from scratch
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lattice = Lattice.cubic(3.84)
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struct = Structure(lattice, ["Si", "Si"], [[0,0,0], [0.25,0.25,0.25]])
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# Write to different format
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struct.to(filename="structure.cif")
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# Basic properties
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print(f"Formula: {struct.composition.reduced_formula}")
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print(f"Space group: {struct.get_space_group_info()}")
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print(f"Density: {struct.density:.2f} g/cm³")
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```
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### Materials Project Integration
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```bash
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# Set up API key
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export MP_API_KEY="your_api_key_here"
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```
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```python
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from mp_api.client import MPRester
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with MPRester() as mpr:
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# Get structure by material ID
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struct = mpr.get_structure_by_material_id("mp-149")
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# Search for materials
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materials = mpr.materials.summary.search(
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formula="Fe2O3",
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energy_above_hull=(0, 0.05)
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)
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```
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## Core Capabilities
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### 1. Structure Creation and Manipulation
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Create structures using various methods and perform transformations.
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**From files:**
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```python
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# Automatic format detection
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struct = Structure.from_file("structure.cif")
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struct = Structure.from_file("POSCAR")
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mol = Molecule.from_file("molecule.xyz")
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```
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**From scratch:**
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```python
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from pymatgen.core import Structure, Lattice
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# Using lattice parameters
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lattice = Lattice.from_parameters(a=3.84, b=3.84, c=3.84,
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alpha=120, beta=90, gamma=60)
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coords = [[0, 0, 0], [0.75, 0.5, 0.75]]
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struct = Structure(lattice, ["Si", "Si"], coords)
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# From space group
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struct = Structure.from_spacegroup(
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"Fm-3m",
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Lattice.cubic(3.5),
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["Si"],
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[[0, 0, 0]]
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)
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```
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**Transformations:**
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```python
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from pymatgen.transformations.standard_transformations import (
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SupercellTransformation,
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SubstitutionTransformation,
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PrimitiveCellTransformation
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)
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# Create supercell
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trans = SupercellTransformation([[2,0,0],[0,2,0],[0,0,2]])
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supercell = trans.apply_transformation(struct)
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# Substitute elements
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trans = SubstitutionTransformation({"Fe": "Mn"})
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new_struct = trans.apply_transformation(struct)
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# Get primitive cell
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trans = PrimitiveCellTransformation()
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primitive = trans.apply_transformation(struct)
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```
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**Reference:** See `references/core_classes.md` for comprehensive documentation of Structure, Lattice, Molecule, and related classes.
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### 2. File Format Conversion
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Convert between 100+ file formats with automatic format detection.
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**Using convenience methods:**
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```python
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# Read any format
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struct = Structure.from_file("input_file")
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# Write to any format
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struct.to(filename="output.cif")
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struct.to(filename="POSCAR")
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struct.to(filename="output.xyz")
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```
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**Using the conversion script:**
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```bash
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# Single file conversion
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python scripts/structure_converter.py POSCAR structure.cif
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# Batch conversion
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python scripts/structure_converter.py *.cif --output-dir ./poscar_files --format poscar
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```
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**Reference:** See `references/io_formats.md` for detailed documentation of all supported formats and code integrations.
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### 3. Structure Analysis and Symmetry
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Analyze structures for symmetry, coordination, and other properties.
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**Symmetry analysis:**
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```python
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from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
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sga = SpacegroupAnalyzer(struct)
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# Get space group information
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print(f"Space group: {sga.get_space_group_symbol()}")
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print(f"Number: {sga.get_space_group_number()}")
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print(f"Crystal system: {sga.get_crystal_system()}")
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# Get conventional/primitive cells
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conventional = sga.get_conventional_standard_structure()
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primitive = sga.get_primitive_standard_structure()
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```
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**Coordination environment:**
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```python
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from pymatgen.analysis.local_env import CrystalNN
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cnn = CrystalNN()
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neighbors = cnn.get_nn_info(struct, n=0) # Neighbors of site 0
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print(f"Coordination number: {len(neighbors)}")
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for neighbor in neighbors:
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site = struct[neighbor['site_index']]
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print(f" {site.species_string} at {neighbor['weight']:.3f} Å")
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```
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**Using the analysis script:**
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```bash
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# Comprehensive analysis
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python scripts/structure_analyzer.py POSCAR --symmetry --neighbors
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# Export results
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python scripts/structure_analyzer.py structure.cif --symmetry --export json
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```
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**Reference:** See `references/analysis_modules.md` for detailed documentation of all analysis capabilities.
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### 4. Phase Diagrams and Thermodynamics
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Construct phase diagrams and analyze thermodynamic stability.
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**Phase diagram construction:**
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```python
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from mp_api.client import MPRester
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from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
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# Get entries from Materials Project
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with MPRester() as mpr:
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entries = mpr.get_entries_in_chemsys("Li-Fe-O")
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# Build phase diagram
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pd = PhaseDiagram(entries)
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# Check stability
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from pymatgen.core import Composition
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comp = Composition("LiFeO2")
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# Find entry for composition
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for entry in entries:
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if entry.composition.reduced_formula == comp.reduced_formula:
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e_above_hull = pd.get_e_above_hull(entry)
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print(f"Energy above hull: {e_above_hull:.4f} eV/atom")
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if e_above_hull > 0.001:
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# Get decomposition
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decomp = pd.get_decomposition(comp)
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print("Decomposes to:", decomp)
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# Plot
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plotter = PDPlotter(pd)
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plotter.show()
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```
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**Using the phase diagram script:**
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```bash
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# Generate phase diagram
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python scripts/phase_diagram_generator.py Li-Fe-O --output li_fe_o.png
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# Analyze specific composition
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python scripts/phase_diagram_generator.py Li-Fe-O --analyze "LiFeO2" --show
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```
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**Reference:** See `references/analysis_modules.md` (Phase Diagrams section) and `references/transformations_workflows.md` (Workflow 2) for detailed examples.
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### 5. Electronic Structure Analysis
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Analyze band structures, density of states, and electronic properties.
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**Band structure:**
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```python
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from pymatgen.io.vasp import Vasprun
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from pymatgen.electronic_structure.plotter import BSPlotter
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# Read from VASP calculation
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vasprun = Vasprun("vasprun.xml")
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bs = vasprun.get_band_structure()
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# Analyze
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band_gap = bs.get_band_gap()
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print(f"Band gap: {band_gap['energy']:.3f} eV")
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print(f"Direct: {band_gap['direct']}")
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print(f"Is metal: {bs.is_metal()}")
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# Plot
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plotter = BSPlotter(bs)
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plotter.save_plot("band_structure.png")
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```
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**Density of states:**
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```python
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from pymatgen.electronic_structure.plotter import DosPlotter
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dos = vasprun.complete_dos
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# Get element-projected DOS
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element_dos = dos.get_element_dos()
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for element, element_dos_obj in element_dos.items():
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print(f"{element}: {element_dos_obj.get_gap():.3f} eV")
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# Plot
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plotter = DosPlotter()
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plotter.add_dos("Total DOS", dos)
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plotter.show()
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```
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**Reference:** See `references/analysis_modules.md` (Electronic Structure section) and `references/io_formats.md` (VASP section).
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### 6. Surface and Interface Analysis
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Generate slabs, analyze surfaces, and study interfaces.
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**Slab generation:**
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```python
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from pymatgen.core.surface import SlabGenerator
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# Generate slabs for specific Miller index
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slabgen = SlabGenerator(
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struct,
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miller_index=(1, 1, 1),
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min_slab_size=10.0, # Å
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min_vacuum_size=10.0, # Å
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center_slab=True
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)
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slabs = slabgen.get_slabs()
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# Write slabs
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for i, slab in enumerate(slabs):
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slab.to(filename=f"slab_{i}.cif")
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```
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**Wulff shape construction:**
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```python
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from pymatgen.analysis.wulff import WulffShape
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# Define surface energies
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surface_energies = {
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(1, 0, 0): 1.0,
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(1, 1, 0): 1.1,
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(1, 1, 1): 0.9,
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}
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wulff = WulffShape(struct.lattice, surface_energies)
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print(f"Surface area: {wulff.surface_area:.2f} Ų")
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print(f"Volume: {wulff.volume:.2f} ų")
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wulff.show()
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```
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**Adsorption site finding:**
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```python
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from pymatgen.analysis.adsorption import AdsorbateSiteFinder
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from pymatgen.core import Molecule
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asf = AdsorbateSiteFinder(slab)
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# Find sites
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ads_sites = asf.find_adsorption_sites()
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print(f"On-top sites: {len(ads_sites['ontop'])}")
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print(f"Bridge sites: {len(ads_sites['bridge'])}")
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print(f"Hollow sites: {len(ads_sites['hollow'])}")
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# Add adsorbate
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adsorbate = Molecule("O", [[0, 0, 0]])
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ads_struct = asf.add_adsorbate(adsorbate, ads_sites["ontop"][0])
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```
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**Reference:** See `references/analysis_modules.md` (Surface and Interface section) and `references/transformations_workflows.md` (Workflows 3 and 9).
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### 7. Materials Project Database Access
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Programmatically access the Materials Project database.
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**Setup:**
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1. Get API key from https://next-gen.materialsproject.org/
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2. Set environment variable: `export MP_API_KEY="your_key_here"`
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**Search and retrieve:**
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```python
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from mp_api.client import MPRester
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with MPRester() as mpr:
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# Search by formula
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materials = mpr.materials.summary.search(formula="Fe2O3")
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# Search by chemical system
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materials = mpr.materials.summary.search(chemsys="Li-Fe-O")
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# Filter by properties
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materials = mpr.materials.summary.search(
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chemsys="Li-Fe-O",
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energy_above_hull=(0, 0.05), # Stable/metastable
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band_gap=(1.0, 3.0) # Semiconducting
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)
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# Get structure
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struct = mpr.get_structure_by_material_id("mp-149")
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# Get band structure
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bs = mpr.get_bandstructure_by_material_id("mp-149")
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# Get entries for phase diagram
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entries = mpr.get_entries_in_chemsys("Li-Fe-O")
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```
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**Reference:** See `references/materials_project_api.md` for comprehensive API documentation and examples.
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### 8. Computational Workflow Setup
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Set up calculations for various electronic structure codes.
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**VASP input generation:**
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```python
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from pymatgen.io.vasp.sets import MPRelaxSet, MPStaticSet, MPNonSCFSet
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# Relaxation
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relax = MPRelaxSet(struct)
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relax.write_input("./relax_calc")
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# Static calculation
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static = MPStaticSet(struct)
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static.write_input("./static_calc")
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# Band structure (non-self-consistent)
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nscf = MPNonSCFSet(struct, mode="line")
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nscf.write_input("./bandstructure_calc")
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# Custom parameters
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custom = MPRelaxSet(struct, user_incar_settings={"ENCUT": 600})
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custom.write_input("./custom_calc")
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```
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**Other codes:**
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```python
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# Gaussian
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from pymatgen.io.gaussian import GaussianInput
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gin = GaussianInput(
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mol,
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functional="B3LYP",
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basis_set="6-31G(d)",
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route_parameters={"Opt": None}
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)
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gin.write_file("input.gjf")
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# Quantum ESPRESSO
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from pymatgen.io.pwscf import PWInput
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pwin = PWInput(struct, control={"calculation": "scf"})
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pwin.write_file("pw.in")
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```
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**Reference:** See `references/io_formats.md` (Electronic Structure Code I/O section) and `references/transformations_workflows.md` for workflow examples.
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### 9. Advanced Analysis
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**Diffraction patterns:**
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```python
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from pymatgen.analysis.diffraction.xrd import XRDCalculator
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xrd = XRDCalculator()
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pattern = xrd.get_pattern(struct)
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# Get peaks
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for peak in pattern.hkls:
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print(f"2θ = {peak['2theta']:.2f}°, hkl = {peak['hkl']}")
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pattern.plot()
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```
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**Elastic properties:**
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```python
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from pymatgen.analysis.elasticity import ElasticTensor
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# From elastic tensor matrix
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elastic_tensor = ElasticTensor.from_voigt(matrix)
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print(f"Bulk modulus: {elastic_tensor.k_voigt:.1f} GPa")
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print(f"Shear modulus: {elastic_tensor.g_voigt:.1f} GPa")
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print(f"Young's modulus: {elastic_tensor.y_mod:.1f} GPa")
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```
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**Magnetic ordering:**
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```python
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from pymatgen.transformations.advanced_transformations import MagOrderingTransformation
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# Enumerate magnetic orderings
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trans = MagOrderingTransformation({"Fe": 5.0})
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mag_structs = trans.apply_transformation(struct, return_ranked_list=True)
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# Get lowest energy magnetic structure
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lowest_energy_struct = mag_structs[0]['structure']
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```
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**Reference:** See `references/analysis_modules.md` for comprehensive analysis module documentation.
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## Bundled Resources
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### Scripts (`scripts/`)
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Executable Python scripts for common tasks:
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- **`structure_converter.py`**: Convert between structure file formats
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- Supports batch conversion and automatic format detection
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- Usage: `python scripts/structure_converter.py POSCAR structure.cif`
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- **`structure_analyzer.py`**: Comprehensive structure analysis
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- Symmetry, coordination, lattice parameters, distance matrix
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- Usage: `python scripts/structure_analyzer.py structure.cif --symmetry --neighbors`
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- **`phase_diagram_generator.py`**: Generate phase diagrams from Materials Project
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- Stability analysis and thermodynamic properties
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- Usage: `python scripts/phase_diagram_generator.py Li-Fe-O --analyze "LiFeO2"`
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All scripts include detailed help: `python scripts/script_name.py --help`
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### References (`references/`)
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Comprehensive documentation loaded into context as needed:
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- **`core_classes.md`**: Element, Structure, Lattice, Molecule, Composition classes
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- **`io_formats.md`**: File format support and code integration (VASP, Gaussian, etc.)
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- **`analysis_modules.md`**: Phase diagrams, surfaces, electronic structure, symmetry
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- **`materials_project_api.md`**: Complete Materials Project API guide
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- **`transformations_workflows.md`**: Transformations framework and common workflows
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Load references when detailed information is needed about specific modules or workflows.
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## Common Workflows
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### High-Throughput Structure Generation
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```python
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from pymatgen.transformations.standard_transformations import SubstitutionTransformation
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from pymatgen.io.vasp.sets import MPRelaxSet
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# Generate doped structures
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base_struct = Structure.from_file("POSCAR")
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dopants = ["Mn", "Co", "Ni", "Cu"]
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for dopant in dopants:
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trans = SubstitutionTransformation({"Fe": dopant})
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doped_struct = trans.apply_transformation(base_struct)
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# Generate VASP inputs
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vasp_input = MPRelaxSet(doped_struct)
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vasp_input.write_input(f"./calcs/Fe_{dopant}")
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```
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### Band Structure Calculation Workflow
|
|
|
|
```python
|
|
# 1. Relaxation
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|
relax = MPRelaxSet(struct)
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|
relax.write_input("./1_relax")
|
|
|
|
# 2. Static (after relaxation)
|
|
relaxed = Structure.from_file("1_relax/CONTCAR")
|
|
static = MPStaticSet(relaxed)
|
|
static.write_input("./2_static")
|
|
|
|
# 3. Band structure (non-self-consistent)
|
|
nscf = MPNonSCFSet(relaxed, mode="line")
|
|
nscf.write_input("./3_bandstructure")
|
|
|
|
# 4. Analysis
|
|
from pymatgen.io.vasp import Vasprun
|
|
vasprun = Vasprun("3_bandstructure/vasprun.xml")
|
|
bs = vasprun.get_band_structure()
|
|
bs.get_band_gap()
|
|
```
|
|
|
|
### Surface Energy Calculation
|
|
|
|
```python
|
|
# 1. Get bulk energy
|
|
bulk_vasprun = Vasprun("bulk/vasprun.xml")
|
|
bulk_E_per_atom = bulk_vasprun.final_energy / len(bulk)
|
|
|
|
# 2. Generate and calculate slabs
|
|
slabgen = SlabGenerator(bulk, (1,1,1), 10, 15)
|
|
slab = slabgen.get_slabs()[0]
|
|
|
|
MPRelaxSet(slab).write_input("./slab_calc")
|
|
|
|
# 3. Calculate surface energy (after calculation)
|
|
slab_vasprun = Vasprun("slab_calc/vasprun.xml")
|
|
E_surf = (slab_vasprun.final_energy - len(slab) * bulk_E_per_atom) / (2 * slab.surface_area)
|
|
E_surf *= 16.021766 # Convert eV/Ų to J/m²
|
|
```
|
|
|
|
**More workflows:** See `references/transformations_workflows.md` for 10 detailed workflow examples.
|
|
|
|
## Best Practices
|
|
|
|
### Structure Handling
|
|
|
|
1. **Use automatic format detection**: `Structure.from_file()` handles most formats
|
|
2. **Prefer immutable structures**: Use `IStructure` when structure shouldn't change
|
|
3. **Check symmetry**: Use `SpacegroupAnalyzer` to reduce to primitive cell
|
|
4. **Validate structures**: Check for overlapping atoms or unreasonable bond lengths
|
|
|
|
### File I/O
|
|
|
|
1. **Use convenience methods**: `from_file()` and `to()` are preferred
|
|
2. **Specify formats explicitly**: When automatic detection fails
|
|
3. **Handle exceptions**: Wrap file I/O in try-except blocks
|
|
4. **Use serialization**: `as_dict()`/`from_dict()` for version-safe storage
|
|
|
|
### Materials Project API
|
|
|
|
1. **Use context manager**: Always use `with MPRester() as mpr:`
|
|
2. **Batch queries**: Request multiple items at once
|
|
3. **Cache results**: Save frequently used data locally
|
|
4. **Filter effectively**: Use property filters to reduce data transfer
|
|
|
|
### Computational Workflows
|
|
|
|
1. **Use input sets**: Prefer `MPRelaxSet`, `MPStaticSet` over manual INCAR
|
|
2. **Check convergence**: Always verify calculations converged
|
|
3. **Track transformations**: Use `TransformedStructure` for provenance
|
|
4. **Organize calculations**: Use clear directory structures
|
|
|
|
### Performance
|
|
|
|
1. **Reduce symmetry**: Use primitive cells when possible
|
|
2. **Limit neighbor searches**: Specify reasonable cutoff radii
|
|
3. **Use appropriate methods**: Different analysis tools have different speed/accuracy tradeoffs
|
|
4. **Parallelize when possible**: Many operations can be parallelized
|
|
|
|
## Units and Conventions
|
|
|
|
Pymatgen uses atomic units throughout:
|
|
- **Lengths**: Angstroms (Å)
|
|
- **Energies**: Electronvolts (eV)
|
|
- **Angles**: Degrees (°)
|
|
- **Magnetic moments**: Bohr magnetons (μB)
|
|
- **Time**: Femtoseconds (fs)
|
|
|
|
Convert units using `pymatgen.core.units` when needed.
|
|
|
|
## Integration with Other Tools
|
|
|
|
Pymatgen integrates seamlessly with:
|
|
- **ASE** (Atomic Simulation Environment)
|
|
- **Phonopy** (phonon calculations)
|
|
- **BoltzTraP** (transport properties)
|
|
- **Atomate/Fireworks** (workflow management)
|
|
- **AiiDA** (provenance tracking)
|
|
- **Zeo++** (pore analysis)
|
|
- **OpenBabel** (molecule conversion)
|
|
|
|
## Troubleshooting
|
|
|
|
**Import errors**: Install missing dependencies
|
|
```bash
|
|
uv pip install pymatgen[analysis,vis]
|
|
```
|
|
|
|
**API key not found**: Set MP_API_KEY environment variable
|
|
```bash
|
|
export MP_API_KEY="your_key_here"
|
|
```
|
|
|
|
**Structure read failures**: Check file format and syntax
|
|
```python
|
|
# Try explicit format specification
|
|
struct = Structure.from_file("file.txt", fmt="cif")
|
|
```
|
|
|
|
**Symmetry analysis fails**: Structure may have numerical precision issues
|
|
```python
|
|
# Increase tolerance
|
|
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
|
|
sga = SpacegroupAnalyzer(struct, symprec=0.1)
|
|
```
|
|
|
|
## Additional Resources
|
|
|
|
- **Documentation**: https://pymatgen.org/
|
|
- **Materials Project**: https://materialsproject.org/
|
|
- **GitHub**: https://github.com/materialsproject/pymatgen
|
|
- **Forum**: https://matsci.org/
|
|
- **Example notebooks**: https://matgenb.materialsvirtuallab.org/
|
|
|
|
## Version Notes
|
|
|
|
This skill is designed for pymatgen 2024.x and later. For the Materials Project API, use the `mp-api` package (separate from legacy `pymatgen.ext.matproj`).
|
|
|
|
Requirements:
|
|
- Python 3.10 or higher
|
|
- pymatgen >= 2023.x
|
|
- mp-api (for Materials Project access)
|