process_rss

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process_rss#

autoplex.data.rss.utils.process_rss(atom, mlip_type, mlip_path, output_file_name='RSS_relax_results', scalar_pressure_method='exp', scalar_exp_pressure=100, scalar_pressure_exponential_width=0.2, scalar_pressure_low=0, scalar_pressure_high=50, max_steps=1000, force_tol=0.01, stress_tol=0.01, hookean_repul=False, hookean_paras=None, write_traj=True, device='cpu', isolated_atom_energies=None, config_type='traj', keep_symmetry=True)[source]#

Run RSS on a single thread using MLIPs.

Parameters:

  • atom (Atoms) – ASE Atoms object representing the atomic configuration.

  • mlip_type (str) – Choose one specific MLIP type: ‘GAP’ | ‘J-ACE’ | ‘P-ACE’ | ‘NequIP’ | ‘M3GNet’ | ‘MACE’.

  • mlip_path (str) – Path to the MLIP model.

  • output_file_name (str) – Prefix for the trajectory/log file name. The actual output file name may be composed of this prefix, an index, and file types.

  • scalar_pressure_method (str) – Method for adding external pressures. Default is ‘exp’.

  • scalar_exp_pressure (float) – Scalar exponential pressure. Default is 100.

  • scalar_pressure_exponential_width (float) – Width for scalar pressure exponential. Default is 0.2.

  • scalar_pressure_low (float) – Low limit for scalar pressure. Default is 0.

  • scalar_pressure_high (float) – High limit for scalar pressure. Default is 50.

  • max_steps (int) – Maximum number of steps for relaxation. Default is 1000.

  • force_tol (float) – Force residual tolerance for relaxation. Default is 0.01.

  • stress_tol (float) – Stress residual tolerance for relaxation. Default is 0.01.

  • hookean_repul (bool) – If true, apply Hookean repulsion. Default is False.

  • hookean_paras (dict[tuple[int, int], tuple[float, float]]) – Parameters for Hookean repulsion as a dictionary of tuples. Default is None.

  • write_traj (bool) – If true, write trajectory of RSS. Default is True.

  • device (str) – Specify device to use “cuda” or “cpu”.

  • isolated_atom_energies (dict) – Dictionary of isolated atoms energies.

  • config_type (str) – Specify the type of configurations generated from RSS.

  • keep_symmetry (bool) – If true, preserve symmetry during relaxation.

Returns:

Output string containing path for the results of the RSS relaxation.

Return type:

str | None

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