Module cell 

Unit cell definition with lattice vectors and periodic boundary conditions.

A crystallographic unit cell is defined by three lattice vectors a, b, c (or equivalently six parameters: a, b, c, α, β, γ).

Fractional ↔ Cartesian conversions: r_cart = M · r_frac where M = [a | b | c] column matrix r_frac = M⁻¹ · r_cart

Structs

CellParameters

Cell parameters in crystallographic notation (a, b, c, α, β, γ).

PorosityResult

Result of geometric pore analysis.

PowderXrdResult

Result of powder XRD simulation.

SpaceGroup

Space group definition with symmetry operations.

SymmetryOperation

A symmetry operation (rotation + translation in fractional coords).

UnitCell

A 3D periodic unit cell defined by lattice vectors.

Functions

apply_symmetry

Apply a symmetry operation to a fractional coordinate.

compute_porosity

Compute geometric porosity using grid-based cavity detection.

expand_by_symmetry

Generate all symmetry-equivalent positions from a set of asymmetric unit atoms.

get_space_group

Get symmetry operations for common space groups.

simulate_powder_xrd

Simulate powder X-ray diffraction pattern from unit cell and atoms.