pyxtal.interface.ase_opt module

class pyxtal.interface.ase_opt.ASE_optimizer(struc, calculator='MACE', opt_lat=True, logfile=None)[source]

Bases: object

This is a ASE optimizer to perform oragnic crystal structure optimization. We assume that the geometry has been well optimized by classical FF

Parameters:

  • struc – pyxtal object

  • calculator (str) – ‘ANI’, ‘MACE’

  • opt_lat (bool) – to opt lattice or not

  • log_file (str) – output file

run(steps=10)[source]
pyxtal.interface.ase_opt.ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile=None, max_time=10.0, label='ase')[source]

ASE optimizer :param struc: ase atoms object :param calculator: ‘ANI’, ‘MACE’ :type calculator: str :param step: optimization steps (int) :param max_time: float (minutes)

pyxtal.interface.ase_opt.get_calculator(calculator)[source]