Optimization¶

Geometry optimization with the native L-BFGS minimizer.

Quick reference¶

Symbol	Summary	Preferred for
`Lbfgs`	Limited-memory BFGS over the `Potentials` compiled for a frame	Geometry relaxation of small/medium structures
`OptimizationReport`	Outcome record: `converged`, `final_energy`, `final_fmax`, `n_steps`	Inspecting why a run stopped

Both live in mp.optimize, the mirror of molrs.optimize (mp.optimize.Lbfgs is molrs.optimize.Lbfgs); see the user guide for the composition (typify → PotentialCompiler(ff).compile(frame) → minimize).

Potential -- energy/force implementations the optimizer drives

Full API¶

Lbfgs ¶

L-BFGS geometry optimizer over a force-field Potential — the mirror of molrs::optimize::Lbfgs.

Knobs live on __new__ (defaults: Rust LbfgsSettings::DEFAULT). Every door relaxes its input in place and returns the report(s).

minimize ¶

minimize(frame)

Relax frame's atoms in place; a bool atoms.free column marks the movable atoms (fixed ones still enter every evaluation).

minimize_batch ¶

minimize_batch(coords)

Relax a C-contiguous float64 (B, N, 3) stack in place, each structure independently; one report per structure.

minimize_coords ¶

minimize_coords(coords)

Relax a C-contiguous float64 (N, 3) array in place, every atom free.

OptimizationReport ¶

Outcome of a minimization (geometry optimization).