FLARE ASE Calculator

FLARE_Calculator is a calculator compatible with ASE. You can build up ASE Atoms for your atomic structure, and use get_forces, get_potential_energy as general ASE Calculators, and use it in ASE Molecular Dynamics and our ASE OTF training module. For the usage users can refer to ASE Calculator module and ASE Calculator tutorial.

class flare.ase.calculator.FLARE_Calculator(gp_model, mgp_model=None, par=False, use_mapping=False, **kwargs)

Build FLARE as an ASE Calculator, which is compatible with ASE Atoms and Molecular Dynamics. :Parameters: * gp_model (GaussianProcess) – FLARE’s Gaussian process object

• mgp_model (MappedGaussianProcess) – FLARE’s Mapped Gaussian Process object. None by default. MGP will only be used if use_mapping is set to True.
• par (Bool) – set to True if parallelize the prediction. False by default.
• use_mapping (Bool) – set to True if use MGP for prediction. False by default.

calculate(atoms=None, properties=None, system_changes=<sphinx.ext.autodoc.importer._MockObject object>)

Calculate properties including: energy, local energies, forces,

stress, uncertainties.

Parameters:atoms (FLARE_Atoms) – FLARE_Atoms object