Pymatgen Core Classes Reference

Pymatgen Core Classes Reference

This reference documents the fundamental classes in pymatgen.core that form the foundation for materials analysis.

Architecture Principles

Pymatgen follows an object-oriented design where elements, sites, and structures are represented as objects. The framework emphasizes periodic boundary conditions for crystal representation while maintaining flexibility for molecular systems.

Unit Conventions: All units in pymatgen are typically assumed to be in atomic units:

• Lengths: angstroms (Å)
• Energies: electronvolts (eV)
• Angles: degrees

Element and Periodic Table

Element

Represents periodic table elements with comprehensive properties.

Creation methods:

from pymatgen.core import Element

# Create from symbol
si = Element("Si")
# Create from atomic number
si = Element.from_Z(14)
# Create from name
si = Element.from_name("silicon")

Key properties:

• atomic_mass: Atomic mass in amu
• atomic_radius: Atomic radius in angstroms
• electronegativity: Pauling electronegativity
• ionization_energy: First ionization energy in eV
• common_oxidation_states: List of common oxidation states
• is_metal, is_halogen, is_noble_gas, etc.: Boolean properties
• X: Element symbol as string

Species

Extends Element for charged ions and specific oxidation states.

from pymatgen.core import Species

# Create an Fe2+ ion
fe2 = Species("Fe", 2)
# Or with explicit sign
fe2 = Species("Fe", +2)

DummySpecies

Placeholder atoms for special structural representations (e.g., vacancies).

from pymatgen.core import DummySpecies

vacancy = DummySpecies("X")

Composition

Represents chemical formulas and compositions, enabling chemical analysis and manipulation.

Creation

from pymatgen.core import Composition

# From string formula
comp = Composition("Fe2O3")
# From dictionary
comp = Composition({"Fe": 2, "O": 3})
# From weight dictionary
comp = Composition.from_weight_dict({"Fe": 111.69, "O": 48.00})

Key methods

• get_reduced_formula_and_factor(): Returns reduced formula and multiplication factor
• oxi_state_guesses(): Attempts to determine oxidation states
• replace(replacements_dict): Replace elements
• add_charges_from_oxi_state_guesses(): Infer and add oxidation states
• is_element: Check if composition is a single element

Key properties

• weight: Molecular weight
• reduced_formula: Reduced chemical formula
• hill_formula: Formula in Hill notation (C, H, then alphabetical)
• num_atoms: Total number of atoms
• chemical_system: Alphabetically sorted elements (e.g., "Fe-O")
• element_composition: Dictionary of element to amount

Lattice

Defines unit cell geometry for crystal structures.

Creation

from pymatgen.core import Lattice

# From lattice parameters
lattice = Lattice.from_parameters(a=3.84, b=3.84, c=3.84,
                                  alpha=120, beta=90, gamma=60)

# From matrix (row vectors are lattice vectors)
lattice = Lattice([[3.84, 0, 0],
                   [0, 3.84, 0],
                   [0, 0, 3.84]])

# Cubic lattice
lattice = Lattice.cubic(3.84)
# Hexagonal lattice
lattice = Lattice.hexagonal(a=2.95, c=4.68)

Key methods

• get_niggli_reduced_lattice(): Returns Niggli-reduced lattice
• get_distance_and_image(frac_coords1, frac_coords2): Distance between fractional coordinates with periodic boundary conditions
• get_all_distances(frac_coords1, frac_coords2): Distances including periodic images

Key properties

• volume: Volume of the unit cell (ų)
• abc: Lattice parameters (a, b, c) as tuple
• angles: Lattice angles (alpha, beta, gamma) as tuple
• matrix: 3x3 matrix of lattice vectors
• reciprocal_lattice: Reciprocal lattice object
• is_orthogonal: Whether lattice vectors are orthogonal

Sites

Site

Represents an atomic position in non-periodic systems.

from pymatgen.core import Site

site = Site("Si", [0.0, 0.0, 0.0])  # Species and Cartesian coordinates

PeriodicSite

Represents an atomic position in a periodic lattice with fractional coordinates.

from pymatgen.core import PeriodicSite

site = PeriodicSite("Si", [0.5, 0.5, 0.5], lattice)  # Species, fractional coords, lattice

Key methods:

• distance(other_site): Distance to another site
• is_periodic_image(other_site): Check if sites are periodic images

Key properties:

• species: Species or element at the site
• coords: Cartesian coordinates
• frac_coords: Fractional coordinates (for PeriodicSite)
• x, y, z: Individual Cartesian coordinates

Structure

Represents a crystal structure as a collection of periodic sites. Structure is mutable, while IStructure is immutable.

Creation

from pymatgen.core import Structure, Lattice

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

# From file (automatic format detection)
struct = Structure.from_file("POSCAR")
struct = Structure.from_file("structure.cif")

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

File I/O

# Write to file (format inferred from extension)
struct.to(filename="output.cif")
struct.to(filename="POSCAR")
struct.to(filename="structure.xyz")

# Get string representation
cif_string = struct.to(fmt="cif")
poscar_string = struct.to(fmt="poscar")

Key methods

Structure modification:

• append(species, coords): Add a site
• insert(i, species, coords): Insert site at index
• remove_sites(indices): Remove sites by index
• replace(i, species): Replace species at index
• apply_strain(strain): Apply strain to structure
• perturb(distance): Randomly perturb atomic positions
• make_supercell(scaling_matrix): Create supercell
• get_primitive_structure(): Get primitive cell

Analysis:

• get_distance(i, j): Distance between sites i and j
• get_neighbors(site, r): Get neighbors within radius r
• get_all_neighbors(r): Get all neighbors for all sites
• get_space_group_info(): Get space group information
• matches(other_struct): Check if structures match

Interpolation:

• interpolate(end_structure, nimages): Interpolate between structures

Key properties

• lattice: Lattice object
• species: List of species at each site
• sites: List of PeriodicSite objects
• num_sites: Number of sites
• volume: Volume of the structure
• density: Density in g/cm³
• composition: Composition object
• formula: Chemical formula
• distance_matrix: Matrix of pairwise distances

Molecule

Represents non-periodic collections of atoms. Molecule is mutable, while IMolecule is immutable.

Creation

from pymatgen.core import Molecule

# From scratch
coords = [[0.00, 0.00, 0.00],
          [0.00, 0.00, 1.08]]
mol = Molecule(["C", "O"], coords)

# From file
mol = Molecule.from_file("molecule.xyz")
mol = Molecule.from_file("molecule.mol")

Key methods

• get_covalent_bonds(): Returns bonds based on covalent radii
• get_neighbors(site, r): Get neighbors within radius
• get_zmatrix(): Get Z-matrix representation
• get_distance(i, j): Distance between sites
• get_centered_molecule(): Center molecule at origin

Key properties

• species: List of species
• sites: List of Site objects
• num_sites: Number of atoms
• charge: Total charge of molecule
• spin_multiplicity: Spin multiplicity
• center_of_mass: Center of mass coordinates

Serialization

All core objects implement as_dict() and from_dict() methods for robust JSON/YAML persistence.

# Serialize to dictionary
struct_dict = struct.as_dict()

# Write to JSON
import json
with open("structure.json", "w") as f:
    json.dump(struct_dict, f)

# Read from JSON
with open("structure.json", "r") as f:
    struct_dict = json.load(f)
    struct = Structure.from_dict(struct_dict)

This approach addresses limitations of Python pickling and maintains compatibility across pymatgen versions.

Additional Core Classes

CovalentBond

Represents bonds in molecules.

Key properties:

• length: Bond length
• get_bond_order(): Returns bond order (single, double, triple)

Ion

Represents charged ionic species with oxidation states.

from pymatgen.core import Ion

# Create Fe2+ ion
fe2_ion = Ion.from_formula("Fe2+")

Interface

Represents substrate-film combinations for heterojunction analysis.

GrainBoundary

Represents crystallographic grain boundaries.

Spectrum

Represents spectroscopic data with methods for normalization and processing.

Key methods:

• normalize(mode="max"): Normalize spectrum
• smear(sigma): Apply Gaussian smearing

Best Practices

1. Immutability: Use immutable versions (IStructure, IMolecule) when structures shouldn't be modified
2. Serialization: Prefer as_dict()/from_dict() over pickle for long-term storage
3. Units: Always work in atomic units (Å, eV) - conversions are available in pymatgen.core.units
4. File I/O: Use from_file() for automatic format detection
5. Coordinates: Pay attention to whether methods expect Cartesian or fractional coordinates