do_rss_iterations

do_rss_iterations#

autoplex.data.rss.flows.do_rss_iterations(inputs=None, struct_number=10000, tag='GeSb2Te4', selection_method1='cur', selection_method2='bcur', num_of_selection1=3, num_of_selection2=5, bcur_params=None, random_seed=None, e0_spin=False, isolated_atom=True, dimer=True, dimer_range=None, dimer_num=10, custom_set=None, config_types=None, vasp_ref_file='vasp_ref.extxyz', rss_group='initial', test_ratio=0.1, regularization=True, distillation=True, f_max=200, mlip_type='GAP', mlip_hyper=None, ref_energy_name='REF_energy', ref_force_name='REF_forces', ref_virial_name='REF_virial', num_processes_fit=None, scalar_pressure_method='exp', scalar_exp_pressure=100, scalar_pressure_exponential_width=0.2, scalar_pressure_low=0, scalar_pressure_high=50, max_steps=10, force_tol=0.1, stress_tol=0.1, hookean_repul=False, write_traj=True, num_processes_rss=4, device='cpu', stop_criterion=0.01, max_iteration_number=9, **fit_kwargs)[source]#

Perform iterative RSS to improve the accuracy of a MLIP.

Each iteration involves generating new structures, sampling, running VASP calculations, collecting data, preprocessing data, and fitting a new MLIP.

Parameters:

  • inputs (dict | None) –

  • struct_number (int) –

  • tag (str) –

  • selection_method1 (str) –

  • selection_method2 (str) –

  • num_of_selection1 (int) –

  • num_of_selection2 (int) –

  • bcur_params (dict | None) –

  • random_seed (int) –

  • e0_spin (bool) –

  • isolated_atom (bool) –

  • dimer (bool) –

  • dimer_range (list) –

  • dimer_num (int) –

  • custom_set (dict | None) –

  • config_types (list[str] | None) –

  • vasp_ref_file (str) –

  • rss_group (str) –

  • test_ratio (float) –

  • regularization (bool) –

  • distillation (bool) –

  • f_max (float) –

  • mlip_type (str) –

  • mlip_hyper (dict | None) –

  • ref_energy_name (str) –

  • ref_force_name (str) –

  • ref_virial_name (str) –

  • num_processes_fit (int) –

  • scalar_pressure_method (str) –

  • scalar_exp_pressure (float) –

  • scalar_pressure_exponential_width (float) –

  • scalar_pressure_low (float) –

  • scalar_pressure_high (float) –

  • max_steps (int) –

  • force_tol (float) –

  • stress_tol (float) –

  • hookean_repul (bool) –

  • write_traj (bool) –

  • num_processes_rss (int) –

  • device (str) –

  • stop_criterion (float) –

  • max_iteration_number (int) –