MLIP ASE Calculator

class mlip.simulation.ase.mlip_ase_calculator.MLIPForceFieldASECalculator(atoms: Atoms, edge_capacity_multiplier: float, force_field: ForceField, allow_nodes_to_change: bool = False, node_capacity_multiplier: float = 1.0)

Atomic Simulation Environment (ASE) Calculator for JAX models.

Implemented properties are energy and forces.

__init__(atoms: Atoms, edge_capacity_multiplier: float, force_field: ForceField, allow_nodes_to_change: bool = False, node_capacity_multiplier: float = 1.0) → None

Constructor.

Parameters:

  • atoms – Initial atomic structure.

  • edge_capacity_multiplier – Factor to multiply the number of edges by to obtain the edge capacity including padding.

  • force_field – Force field model used to compute the predictions.

  • allow_nodes_to_change – Whether the number or types of atoms/nodes may change for the same instance of this class. Defaults to False. If this is set to false, the node capacity multiplier will not be updated correctly, and an error will be raised if the number of nodes does change between calls to the calculate function.

  • node_capacity_multiplier – Factor to multiply the number of nodes by to obtain the node capacity including padding. Defaults to 1.0.

calculate(atoms: Atoms | None = None, properties: list[str] | None = None, system_changes: list[str] = ['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms']) → None

Compute properties and save them in results dictionary for ASE simulation.

Parameters:

  • atoms – Atomic structure. Defaults to None.

  • properties – List of what needs to be calculated. Can be any combination of "energy", "forces". Defaults to None.

  • system_changes – List of what has changed since last calculation. Can be any combination of these six: "positions", "numbers", "cell", "pbc", "initial_charges" and "initial_magmoms". Defaults to ase.calculators.calculator.all_changes.