mmml downstream¶
Downstream analysis utilities.
Usage¶
mmml downstream --help
Options¶
usage: mmml downstream [-h] --dataset DATASET --checkpoint-dcm CHECKPOINT_DCM
--checkpoint-noneq CHECKPOINT_NONEQ
[--sample-index SAMPLE_INDEX] [--mode {check,quick,full}]
[--output-dir OUTPUT_DIR] [--temperature TEMPERATURE]
[--md-steps MD_STEPS] [--timestep TIMESTEP]
[--ir-delta IR_DELTA] [--freq-delta FREQ_DELTA]
[--opt-fmax OPT_FMAX] [--opt-steps OPT_STEPS] [--raman]
[--raman-delta RAMAN_DELTA] [--raman-field RAMAN_FIELD]
Run harmonic / MD downstream analyses on an MMML dataset
Input & configuration:
--dataset DATASET Path to dataset NPZ file
--checkpoint-dcm CHECKPOINT_DCM
Equivariant checkpoint (best_params.pkl)
--checkpoint-noneq CHECKPOINT_NONEQ
Non-equivariant checkpoint
Scientific model:
--temperature TEMPERATURE
MD temperature in Kelvin
--raman-field RAMAN_FIELD
Electric field strength for Raman finite-field (V/Å)
Execution:
--md-steps MD_STEPS Number of MD steps for full mode
--opt-steps OPT_STEPS
Maximum optimisation steps
Output & artifacts:
--output-dir OUTPUT_DIR
Diagnostics & safety:
-h, --help show this help message and exit
Other options:
--sample-index SAMPLE_INDEX
Configuration index in dataset
--mode {check,quick,full}
Analysis mode: 'check' (single-point), 'quick'
(harmonic), 'full' (+MD)
--timestep TIMESTEP MD timestep in femtoseconds
--ir-delta IR_DELTA Displacement for IR finite differences (Å)
--freq-delta FREQ_DELTA
Displacement for numerical Hessian (Å)
--opt-fmax OPT_FMAX Geometry optimisation force threshold (eV/Å)
--raman Compute Raman spectrum using finite-field polarizability
--raman-delta RAMAN_DELTA
Displacement for Raman derivatives (Å)