claude-scientific-skills/scientific-packages/pymatgen/SKILL.md

name, description

name	description
pymatgen	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. This skill provides guidance for using pymatgen's extensive capabilities in computational materials science, including:

• Structure manipulation: Creating, reading, writing, and transforming crystal structures and molecules
• Materials analysis: Symmetry, coordination environments, bonding, and structure comparison
• Thermodynamics: Phase diagrams, Pourbaix diagrams, reaction energies, and stability analysis
• Electronic structure: Band structures, density of states, and Fermi surfaces
• Surfaces and interfaces: Slab generation, Wulff shapes, adsorption sites, and interface construction
• Materials Project integration: Programmatic access to hundreds of thousands of computed materials
• File I/O: Support for 100+ file formats from various computational codes

When to Use This Skill

Use this skill 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

# Core pymatgen
pip install pymatgen

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

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

Basic Structure Operations

from pymatgen.core import Structure, Lattice

# Read structure from file (automatic format detection)
struct = Structure.from_file("POSCAR")

# Create structure from scratch
lattice = Lattice.cubic(3.84)
struct = Structure(lattice, ["Si", "Si"], [[0,0,0], [0.25,0.25,0.25]])

# Write to different format
struct.to(filename="structure.cif")

# Basic properties
print(f"Formula: {struct.composition.reduced_formula}")
print(f"Space group: {struct.get_space_group_info()}")
print(f"Density: {struct.density:.2f} g/cm³")

Materials Project Integration

# Set up API key
export MP_API_KEY="your_api_key_here"

from mp_api.client import MPRester

with MPRester() as mpr:
    # Get structure by material ID
    struct = mpr.get_structure_by_material_id("mp-149")

    # Search for materials
    materials = mpr.materials.summary.search(
        formula="Fe2O3",
        energy_above_hull=(0, 0.05)
    )

Core Capabilities

1. Structure Creation and Manipulation

Create structures using various methods and perform transformations.

From files:

# Automatic format detection
struct = Structure.from_file("structure.cif")
struct = Structure.from_file("POSCAR")
mol = Molecule.from_file("molecule.xyz")

From scratch:

from pymatgen.core import Structure, Lattice

# Using lattice parameters
lattice = Lattice.from_parameters(a=3.84, b=3.84, c=3.84,
                                  alpha=120, beta=90, gamma=60)
coords = [[0, 0, 0], [0.75, 0.5, 0.75]]
struct = Structure(lattice, ["Si", "Si"], coords)

# From space group
struct = Structure.from_spacegroup(
    "Fm-3m",
    Lattice.cubic(3.5),
    ["Si"],
    [[0, 0, 0]]
)

Transformations:

from pymatgen.transformations.standard_transformations import (
    SupercellTransformation,
    SubstitutionTransformation,
    PrimitiveCellTransformation
)

# Create supercell
trans = SupercellTransformation([[2,0,0],[0,2,0],[0,0,2]])
supercell = trans.apply_transformation(struct)

# Substitute elements
trans = SubstitutionTransformation({"Fe": "Mn"})
new_struct = trans.apply_transformation(struct)

# Get primitive cell
trans = PrimitiveCellTransformation()
primitive = trans.apply_transformation(struct)

Reference: See references/core_classes.md for comprehensive documentation of Structure, Lattice, Molecule, and related classes.

2. File Format Conversion

Convert between 100+ file formats with automatic format detection.

Using convenience methods:

# Read any format
struct = Structure.from_file("input_file")

# Write to any format
struct.to(filename="output.cif")
struct.to(filename="POSCAR")
struct.to(filename="output.xyz")

Using the conversion script:

# Single file conversion
python scripts/structure_converter.py POSCAR structure.cif

# Batch conversion
python scripts/structure_converter.py *.cif --output-dir ./poscar_files --format poscar

Reference: See references/io_formats.md for detailed documentation of all supported formats and code integrations.

3. Structure Analysis and Symmetry

Analyze structures for symmetry, coordination, and other properties.

Symmetry analysis:

from pymatgen.symmetry.analyzer import SpacegroupAnalyzer

sga = SpacegroupAnalyzer(struct)

# Get space group information
print(f"Space group: {sga.get_space_group_symbol()}")
print(f"Number: {sga.get_space_group_number()}")
print(f"Crystal system: {sga.get_crystal_system()}")

# Get conventional/primitive cells
conventional = sga.get_conventional_standard_structure()
primitive = sga.get_primitive_standard_structure()

Coordination environment:

from pymatgen.analysis.local_env import CrystalNN

cnn = CrystalNN()
neighbors = cnn.get_nn_info(struct, n=0)  # Neighbors of site 0

print(f"Coordination number: {len(neighbors)}")
for neighbor in neighbors:
    site = struct[neighbor['site_index']]
    print(f"  {site.species_string} at {neighbor['weight']:.3f} Å")

Using the analysis script:

# Comprehensive analysis
python scripts/structure_analyzer.py POSCAR --symmetry --neighbors

# Export results
python scripts/structure_analyzer.py structure.cif --symmetry --export json

Reference: See references/analysis_modules.md for detailed documentation of all analysis capabilities.

4. Phase Diagrams and Thermodynamics

Construct phase diagrams and analyze thermodynamic stability.

Phase diagram construction:

from mp_api.client import MPRester
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter

# Get entries from Materials Project
with MPRester() as mpr:
    entries = mpr.get_entries_in_chemsys("Li-Fe-O")

# Build phase diagram
pd = PhaseDiagram(entries)

# Check stability
from pymatgen.core import Composition
comp = Composition("LiFeO2")

# Find entry for composition
for entry in entries:
    if entry.composition.reduced_formula == comp.reduced_formula:
        e_above_hull = pd.get_e_above_hull(entry)
        print(f"Energy above hull: {e_above_hull:.4f} eV/atom")

        if e_above_hull > 0.001:
            # Get decomposition
            decomp = pd.get_decomposition(comp)
            print("Decomposes to:", decomp)

# Plot
plotter = PDPlotter(pd)
plotter.show()

Using the phase diagram script:

# Generate phase diagram
python scripts/phase_diagram_generator.py Li-Fe-O --output li_fe_o.png

# Analyze specific composition
python scripts/phase_diagram_generator.py Li-Fe-O --analyze "LiFeO2" --show

Reference: See references/analysis_modules.md (Phase Diagrams section) and references/transformations_workflows.md (Workflow 2) for detailed examples.

5. Electronic Structure Analysis

Analyze band structures, density of states, and electronic properties.

Band structure:

from pymatgen.io.vasp import Vasprun
from pymatgen.electronic_structure.plotter import BSPlotter

# Read from VASP calculation
vasprun = Vasprun("vasprun.xml")
bs = vasprun.get_band_structure()

# Analyze
band_gap = bs.get_band_gap()
print(f"Band gap: {band_gap['energy']:.3f} eV")
print(f"Direct: {band_gap['direct']}")
print(f"Is metal: {bs.is_metal()}")

# Plot
plotter = BSPlotter(bs)
plotter.save_plot("band_structure.png")

Density of states:

from pymatgen.electronic_structure.plotter import DosPlotter

dos = vasprun.complete_dos

# Get element-projected DOS
element_dos = dos.get_element_dos()
for element, element_dos_obj in element_dos.items():
    print(f"{element}: {element_dos_obj.get_gap():.3f} eV")

# Plot
plotter = DosPlotter()
plotter.add_dos("Total DOS", dos)
plotter.show()

Reference: See references/analysis_modules.md (Electronic Structure section) and references/io_formats.md (VASP section).

6. Surface and Interface Analysis

Generate slabs, analyze surfaces, and study interfaces.

Slab generation:

from pymatgen.core.surface import SlabGenerator

# Generate slabs for specific Miller index
slabgen = SlabGenerator(
    struct,
    miller_index=(1, 1, 1),
    min_slab_size=10.0,      # Å
    min_vacuum_size=10.0,    # Å
    center_slab=True
)

slabs = slabgen.get_slabs()

# Write slabs
for i, slab in enumerate(slabs):
    slab.to(filename=f"slab_{i}.cif")

Wulff shape construction:

from pymatgen.analysis.wulff import WulffShape

# Define surface energies
surface_energies = {
    (1, 0, 0): 1.0,
    (1, 1, 0): 1.1,
    (1, 1, 1): 0.9,
}

wulff = WulffShape(struct.lattice, surface_energies)
print(f"Surface area: {wulff.surface_area:.2f} Ų")
print(f"Volume: {wulff.volume:.2f} ų")

wulff.show()

Adsorption site finding:

from pymatgen.analysis.adsorption import AdsorbateSiteFinder
from pymatgen.core import Molecule

asf = AdsorbateSiteFinder(slab)

# Find sites
ads_sites = asf.find_adsorption_sites()
print(f"On-top sites: {len(ads_sites['ontop'])}")
print(f"Bridge sites: {len(ads_sites['bridge'])}")
print(f"Hollow sites: {len(ads_sites['hollow'])}")

# Add adsorbate
adsorbate = Molecule("O", [[0, 0, 0]])
ads_struct = asf.add_adsorbate(adsorbate, ads_sites["ontop"][0])

Reference: See references/analysis_modules.md (Surface and Interface section) and references/transformations_workflows.md (Workflows 3 and 9).

7. Materials Project Database Access

Programmatically access the Materials Project database.

Setup:

1. Get API key from https://next-gen.materialsproject.org/
2. Set environment variable: export MP_API_KEY="your_key_here"

Search and retrieve:

from mp_api.client import MPRester

with MPRester() as mpr:
    # Search by formula
    materials = mpr.materials.summary.search(formula="Fe2O3")

    # Search by chemical system
    materials = mpr.materials.summary.search(chemsys="Li-Fe-O")

    # Filter by properties
    materials = mpr.materials.summary.search(
        chemsys="Li-Fe-O",
        energy_above_hull=(0, 0.05),  # Stable/metastable
        band_gap=(1.0, 3.0)            # Semiconducting
    )

    # Get structure
    struct = mpr.get_structure_by_material_id("mp-149")

    # Get band structure
    bs = mpr.get_bandstructure_by_material_id("mp-149")

    # Get entries for phase diagram
    entries = mpr.get_entries_in_chemsys("Li-Fe-O")

Reference: See references/materials_project_api.md for comprehensive API documentation and examples.

8. Computational Workflow Setup

Set up calculations for various electronic structure codes.

VASP input generation:

from pymatgen.io.vasp.sets import MPRelaxSet, MPStaticSet, MPNonSCFSet

# Relaxation
relax = MPRelaxSet(struct)
relax.write_input("./relax_calc")

# Static calculation
static = MPStaticSet(struct)
static.write_input("./static_calc")

# Band structure (non-self-consistent)
nscf = MPNonSCFSet(struct, mode="line")
nscf.write_input("./bandstructure_calc")

# Custom parameters
custom = MPRelaxSet(struct, user_incar_settings={"ENCUT": 600})
custom.write_input("./custom_calc")

Other codes:

# Gaussian
from pymatgen.io.gaussian import GaussianInput

gin = GaussianInput(
    mol,
    functional="B3LYP",
    basis_set="6-31G(d)",
    route_parameters={"Opt": None}
)
gin.write_file("input.gjf")

# Quantum ESPRESSO
from pymatgen.io.pwscf import PWInput

pwin = PWInput(struct, control={"calculation": "scf"})
pwin.write_file("pw.in")

Reference: See references/io_formats.md (Electronic Structure Code I/O section) and references/transformations_workflows.md for workflow examples.

9. Advanced Analysis

Diffraction patterns:

from pymatgen.analysis.diffraction.xrd import XRDCalculator

xrd = XRDCalculator()
pattern = xrd.get_pattern(struct)

# Get peaks
for peak in pattern.hkls:
    print(f"2θ = {peak['2theta']:.2f}°, hkl = {peak['hkl']}")

pattern.plot()

Elastic properties:

from pymatgen.analysis.elasticity import ElasticTensor

# From elastic tensor matrix
elastic_tensor = ElasticTensor.from_voigt(matrix)

print(f"Bulk modulus: {elastic_tensor.k_voigt:.1f} GPa")
print(f"Shear modulus: {elastic_tensor.g_voigt:.1f} GPa")
print(f"Young's modulus: {elastic_tensor.y_mod:.1f} GPa")

Magnetic ordering:

from pymatgen.transformations.advanced_transformations import MagOrderingTransformation

# Enumerate magnetic orderings
trans = MagOrderingTransformation({"Fe": 5.0})
mag_structs = trans.apply_transformation(struct, return_ranked_list=True)

# Get lowest energy magnetic structure
lowest_energy_struct = mag_structs[0]['structure']

Reference: See references/analysis_modules.md for comprehensive analysis module documentation.

Bundled Resources

Scripts (scripts/)

Executable Python scripts for common tasks:

• structure_converter.py: Convert between structure file formats

  • Supports batch conversion and automatic format detection
  • Usage: python scripts/structure_converter.py POSCAR structure.cif

• structure_analyzer.py: Comprehensive structure analysis

  • Symmetry, coordination, lattice parameters, distance matrix
  • Usage: python scripts/structure_analyzer.py structure.cif --symmetry --neighbors

• phase_diagram_generator.py: Generate phase diagrams from Materials Project

  • Stability analysis and thermodynamic properties
  • Usage: python scripts/phase_diagram_generator.py Li-Fe-O --analyze "LiFeO2"

All scripts include detailed help: python scripts/script_name.py --help

References (references/)

Comprehensive documentation loaded into context as needed:

• core_classes.md: Element, Structure, Lattice, Molecule, Composition classes
• io_formats.md: File format support and code integration (VASP, Gaussian, etc.)
• analysis_modules.md: Phase diagrams, surfaces, electronic structure, symmetry
• materials_project_api.md: Complete Materials Project API guide
• transformations_workflows.md: Transformations framework and common workflows

Load references when detailed information is needed about specific modules or workflows.

Common Workflows

High-Throughput Structure Generation

from pymatgen.transformations.standard_transformations import SubstitutionTransformation
from pymatgen.io.vasp.sets import MPRelaxSet

# Generate doped structures
base_struct = Structure.from_file("POSCAR")
dopants = ["Mn", "Co", "Ni", "Cu"]

for dopant in dopants:
    trans = SubstitutionTransformation({"Fe": dopant})
    doped_struct = trans.apply_transformation(base_struct)

    # Generate VASP inputs
    vasp_input = MPRelaxSet(doped_struct)
    vasp_input.write_input(f"./calcs/Fe_{dopant}")

Band Structure Calculation Workflow

# 1. Relaxation
relax = MPRelaxSet(struct)
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

# 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

pip install pymatgen[analysis,vis]

API key not found: Set MP_API_KEY environment variable

export MP_API_KEY="your_key_here"

Structure read failures: Check file format and syntax

# Try explicit format specification
struct = Structure.from_file("file.txt", fmt="cif")

Symmetry analysis fails: Structure may have numerical precision issues

# 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)