adsorbml.scripts.process_mlrs

adsorbml.scripts.process_mlrs#

This script processes ML relaxations and sets it up for the next step. - Reads final energy and structure for each relaxation - Filters out anomalies - Groups together all configurations for one adsorbate-surface system - Sorts configs by lowest energy first

The following files are saved out: - cache_sorted_byE.pkl: dict going from the system ID (bulk, surface, adsorbate)

to a list of configs and their relaxed structures, sorted by lowest energy first. This is later used by write_top_k_vasp.py.

  • anomalies_by_sid.pkl: dict going from integer sid to boolean representing

    whether it was an anomaly. Anomalies are already excluded from cache_sorted_byE.pkl and this file is only used for extra analyses.

  • errors_by_sid.pkl: any errors that occurred

Attributes#

SURFACE_CHANGE_CUTOFF_MULTIPLIER

DESORPTION_CUTOFF_MULTIPLIER

args

Functions#

parse_args()

min_diff(atoms_init, atoms_final)

process_mlrs(arg)

Module Contents#

adsorbml.scripts.process_mlrs.SURFACE_CHANGE_CUTOFF_MULTIPLIER = 1.5#
adsorbml.scripts.process_mlrs.DESORPTION_CUTOFF_MULTIPLIER = 1.5#
adsorbml.scripts.process_mlrs.parse_args()#
adsorbml.scripts.process_mlrs.min_diff(atoms_init, atoms_final)#
adsorbml.scripts.process_mlrs.process_mlrs(arg)#
adsorbml.scripts.process_mlrs.args#
Contents