mmml sample-diverse-xyz¶
Pick diverse structures (SOAP) → NPZ.
Usage¶
mmml sample-diverse-xyz --help
Options¶
usage: mmml sample-diverse-xyz [-h] -n N [-o OUTPUT] [--seed SEED]
[--species SPECIES] [--r-cut R_CUT]
[--n-max N_MAX] [--l-max L_MAX] [--sigma SIGMA]
[-v]
inputs [inputs ...]
Save top-N diverse structures from XYZ files to sampled.npz (SOAP space).
positional arguments:
inputs One or more multi-frame XYZ files (same stoichiometry
and atom order).
Input & configuration:
-n, --n-structures N Number of diverse structures to keep.
Execution:
--seed SEED RNG seed for the first farthest-point seed (default: 0).
Output & artifacts:
-o, --output OUTPUT Output NPZ path (default: sampled.npz).
Diagnostics & safety:
-h, --help show this help message and exit
-v, --verbose
Other options:
--species SPECIES Comma-separated chemical symbols for SOAP (default:
H,C,O).
--r-cut R_CUT
--n-max N_MAX
--l-max L_MAX
--sigma SIGMA