dft_random_gen_data

dft_random_gen_data#

autoplex.auto.phonons.jobs.dft_random_gen_data(structure, mp_id, rattled_bulk_relax_maker, displacement_maker, uc=False, volume_custom_scale_factors=None, volume_scale_factor_range=None, rattle_std=0.01, distort_type=0, n_structures=10, min_distance=1.5, angle_percentage_scale=10, angle_max_attempts=1000, rattle_type=0, rattle_seed=42, rattle_mc_n_iter=10, w_angle=None, supercell_settings=None)[source]#

Job to generate random structured DFT reference database to be used for fitting ML potentials.

Parameters:

  • structure (Structure) – pymatgen Structure object

  • displacement_maker (.BaseVaspMaker or None) – Maker used for a static calculation for a supercell.

  • rattled_bulk_relax_maker (BaseVaspMaker) – Maker used for the bulk relax unit cell calculation.

  • mp_id – materials project id

  • uc (bool.) – If True, will generate randomly distorted structures (unitcells) and add static computation jobs to the flow.

  • distort_type (int.) – 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0.

  • distort_type – 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0.

  • n_structures (int.) – Total number of distorted structures to be generated. Must be provided if distorting volume without specifying a range, or if distorting angles. Default=10.

  • volume_scale_factor_range (list[float]) – [min, max] of volume scale factors. e.g. [0.90, 1.10] will distort volume +-10%.

  • volume_custom_scale_factors (list[float]) – Specify explicit scale factors (if range is not specified). If None, will default to [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10].

  • min_distance (float) – Minimum separation allowed between any two atoms. Default= 1.5A.

  • angle_percentage_scale (float) – Angle scaling factor. Default= 10 will randomly distort angles by +-10% of original value.

  • angle_max_attempts (int.) – Maximum number of attempts to distort structure before aborting. Default=1000.

  • w_angle (list[float]) – List of angle indices to be changed i.e. 0=alpha, 1=beta, 2=gamma. Default= [0, 1, 2].

  • rattle_type (int.) – 0- standard rattling, 1- Monte-Carlo rattling. Default=0.

  • rattle_std (float.) – Rattle amplitude (standard deviation in normal distribution). Default=0.01. Note that for MC rattling, displacements generated will roughly be rattle_mc_n_iter**0.5 * rattle_std for small values of n_iter.

  • rattle_seed (int.) – Seed for setting up NumPy random state from which random numbers are generated. Default=42.

  • rattle_mc_n_iter (int.) – Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10.

  • supercell_settings (dict) – settings for supercells