Linear optimizers

Linear optimizers are offered to fit parts of the MTP parameters deterministically.

class motep.optimizers.lls.LLSOptimizerBase(loss: LossFunctionBase, *, minimized: list[str] | None = None, **kwargs: dict[str, Any])

Bases: ParallelOptimizerBase

Abstract base class for linear optimizers.

• LLSOptimizer

• Level2MTPOptimizer

minimized

Properties whose errors are minimized by optimizing radial_coeffs. The elements must be some of energy, forces, and stress.

Type:

list[str]

class motep.optimizers.lls.LLSOptimizer(loss: LossFunctionBase, *, minimized: list[str] | None = None, **kwargs: dict[str, Any])

Bases: LLSOptimizerBase

Optimizer based on linear least squares (LLS).

The elements of the optimized attribute must be:

• species_coeffs

• moment_coeffs

radial_coeffs cannot be optimized with this optimizer.

class motep.optimizers.level2mtp.Level2MTPOptimizer(loss: LossFunctionBase, *, minimized: list[str] | None = None, **kwargs: dict[str, Any])

Bases: LLSOptimizerBase

Optimizer for Level 2 MTP.

The elements of the optimized attribute must be:

• species_coeffs

• radial_coeffs

moment_coeffs cannot be optimized with this optimizer.