mmml interpolate-xyz¶
Interpolate XYZ via Z-matrix → NPZ.
Usage¶
mmml interpolate-xyz --help
Options¶
usage: mmml interpolate-xyz [-h] [-o OUTPUT] [--steps N] xyz1 xyz2
Interpolate between two XYZ files via Z-matrix coordinates and save frames to
NPZ (R, Z, N).
positional arguments:
xyz1 First XYZ file (defines Z-matrix connectivity)
xyz2 Second XYZ file (same atoms and ordering as the first)
options:
-h, --help show this help message and exit
-o, --output OUTPUT Output NPZ path (default: interpolated.npz)
--steps N Number of interpolation segments (N+1 frames written;
default: 1000)
CLI: interpolate between two XYZ geometries in internal (Z-matrix) coordinates.
Uses the first structure's Z-matrix topology; the second XYZ must match atom
order and count. Writes a compressed NPZ with R, Z, N per frame (same layout as
interpolate_xyzs_to_npz). Usage: mmml interpolate-xyz start.xyz end.xyz -o
path.npz --steps 500