mlff_inference_driver.py Command Help

Command: $SCHRODINGER/run mlff_inference_gui_dir/mlff_inference_driver.py

usage: $SCHRODINGER/run mlff_inference_gui_dir/mlff_inference_driver.py
       [-h]
       [--model {Hybrid_MPNICE,Hybrid_MPNICE_I,Hybrid_MPNICE_O,Inorganic_MPNICE,Organic_Crystals_MPNICE,Organic_Crystals_MPNICE_v1.1,Organic_MPNICE,Organic_MPNICE_TB,UMA_sm_oc20,UMA_sm_odac,UMA_sm_omat,UMA_sm_omc,UMA_sm_omol}]
       [--checkpoint-file CHECKPOINT_FILE] [--optimize] [--optimize-cell]
       [--calculate-eos] [--optimizer-algorithm {BFGS,FIRE}]
       [--optimization-thresh eV/Å] [--catch-failures] [--vibrations]
       [--phonon-supercell-size PHONON_SUPERCELL_SIZE]
       [--thermochemistry-temperature THERMOCHEMISTRY_TEMPERATURE]
       [--thermochemistry-pressure THERMOCHEMISTRY_PRESSURE]
       [-HOST <hostname>] [-D] [-JOBNAME JOBNAME]
       input_file

MLFF inference driver script Copyright Schrodinger, LLC. All rights reserved.

positional arguments:
  input_file            Input file

options:
  -h, -help             Show this help message and exit.
  --model {Hybrid_MPNICE,Hybrid_MPNICE_I,Hybrid_MPNICE_O,Inorganic_MPNICE,Organic_Crystals_MPNICE,Organic_Crystals_MPNICE_v1.1,Organic_MPNICE,Organic_MPNICE_TB,UMA_sm_oc20,UMA_sm_odac,UMA_sm_omat,UMA_sm_omc,UMA_sm_omol}
                        Pretrained models available to get the predictions.
                        (default: None)
  --checkpoint-file CHECKPOINT_FILE
                        Path to a custom MLFF model checkpoint file (.pt),
                        generated during MLFF model fine-tuning. (default:
                        None)
  --optimize            Perform geometry optimization for non-periodic
                        systems. (default: False)
  --optimize-cell       Perform cell optimization for periodic systems.
                        (default: False)
  --calculate-eos       Calculates and returns the bulk modulus (default:
                        False)
  --optimizer-algorithm {BFGS,FIRE}
                        Choice of optimizer algorithm to use in ASE.Available
                        options are FIRE and BFGS. (default: BFGS)
  --optimization-thresh eV/Å
                        Optimization threshold value in eV/Å (default: 0.01)
  --catch-failures      Catch any failure from MLFF inference (default: False)
  --vibrations          Calculate vibrational properties (phonons for
                        periodic, frequencies for non-periodic) (default:
                        False)
  --phonon-supercell-size PHONON_SUPERCELL_SIZE
                        Supercell size multiplier for phonon calculations
                        (default: 2)
  --thermochemistry-temperature THERMOCHEMISTRY_TEMPERATURE
                        Temperature (K) for thermochemistry calculations
                        (default: 298.15)
  --thermochemistry-pressure THERMOCHEMISTRY_PRESSURE
                        Pressure (atm) for thermochemistry calculations
                        (default: 1.0)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
                        (default: localhost)
  -D, -DEBUG            Show details of Job Control operation. (default:
                        False)
  -JOBNAME JOBNAME      Provide an explicit name for the job. (default: None)