Module geometry_opt 

Framework geometry optimization under periodic boundary conditions.

Optimizes atomic positions within a fixed unit cell, useful for MOF linker optimization, crystal surface relaxation, and post-assembly refinement of framework structures.

Supports:

• Cartesian and fractional coordinate optimization
• BFGS quasi-Newton with line search
• Steepest descent fallback
• Fixed-atom constraints
• Minimum image convention for periodic forces

Structs

FrameworkOptConfig

Configuration for framework geometry optimization.

FrameworkOptResult

Result of framework geometry optimization.

Enums

OptMethod

Optimization method.

Functions

cart_to_frac

Convert Cartesian coordinates to fractional given lattice vectors.

frac_to_cart

Convert fractional coordinates to Cartesian given lattice vectors.

optimize_framework

Optimize framework geometry using the specified method.

Type Aliases

EnergyForceFn

Energy and force function type. Takes (elements, positions) → (energy, forces).