Animations¶

All GIF output defaults to {input_basename}.gif. Override with -go.

Python. All xyzrender flags below map 1:1 to keyword arguments on render_gif() (--gif-rot y → gif_rot="y", --gif-bounce 50,x → gif_bounce=(50, "x"), -go out.gif → output="out.gif"). The --anchor "1-5,8" selector becomes anchor="1-5,8" or anchor=[1, 2, 3, 4, 5, 8]. See the Python API guide.
from xyzrender import render_gif
render_gif("caffeine.xyz", gif_rot="y", output="caffeine.gif")
render_gif("caffeine.xyz", gif_bounce=(50, "x"))
render_gif("bimp.out", gif_ts=True, gif_rot="y", vdw="84-169")
render_gif("caffeine.xyz", gif_diffuse=True, anchor="1-5,8")

Rotation GIF¶

Rotation (y)	Rotation (xy)

xyzrender caffeine.xyz --gif-rot -go caffeine.gif        # y-axis (default)
xyzrender caffeine.xyz --gif-rot xy -go caffeine_xy.gif  # xy axes

Available rotation axes: x, y, z, xy, xz, yz, yx, zx, zy. Prefix - to reverse (e.g. -xy). For crystal inputs, a 3-digit Miller index (e.g. 111) rotates around the corresponding lattice direction.

Control speed and length:

xyzrender caffeine.xyz --gif-rot --gif-fps 20 --rot-frames 60 -go fast.gif

Bounce GIF¶

xyzrender caffeine.xyz --gif-bounce 50 -go caffeine_bounce_50.gif

--gif-bounce DEG[,AXIS] starts at the original orientation, then rotates to +DEG, back through 0, and to -DEG on the rotation axis (y by default). Append an axis after a comma to override:

xyzrender caffeine.xyz --gif-bounce 50,x -go caffeine_bounce_x50.gif

TS vibration¶

TS vibration (mn-h2)	TS + rotation (bimp)

xyzrender mn-h2.log --gif-ts -go mn-h2.gif
xyzrender bimp.out --gif-rot --gif-ts --vdw 84-169 -go bimp.gif

Trajectory¶

xyzrender bimp.out --gif-trj --ts -go bimp_trj.gif

Note

--gif-ts and --gif-trj are mutually exclusive.

For trajectories where connectivity changes (NEB-TS MEPs, reaction paths) add --trj-bonds to re-detect bonds per frame:

xyzrender sn2.v000.xyz --gif-trj --trj-bonds -go sn2_trj_bonds.gif

Diffuse / assembly¶

xyzrender caffeine.xyz --gif-diffuse -go caffeine_diffuse.gif

render_gif("caffeine.xyz", gif_diffuse=True, output="caffeine_diffuse.gif")

Options:

xyzrender caffeine.xyz --gif-diffuse --diffuse-noise 0.5       # more noise
xyzrender caffeine.xyz --gif-diffuse --diffuse-bonds hide       # no bonds
xyzrender caffeine.xyz --gif-diffuse --diffuse-bonds show       # keep bonds visible
xyzrender caffeine.xyz --gif-diffuse --diffuse-forward          # scatter (forward) instead of assembly
xyzrender caffeine.xyz --gif-diffuse --anchor 1-5               # keep atoms 1–5 fixed
xyzrender caffeine.xyz --gif-diffuse --gif-rot                  # rotation (360°, y-axis)
xyzrender caffeine.xyz --gif-diffuse --gif-rot xy               # rotation around xy
xyzrender caffeine.xyz --gif-diffuse --diffuse-rot              # partial rotation (180°)
xyzrender caffeine.xyz --gif-diffuse --diffuse-rot 90           # partial rotation (90°)

Note

--gif-diffuse cannot be combined with --gif-ts or --gif-trj. --gif-rot gives a full 360° rotation; --diffuse-rot overrides the angle.

Combined¶

Most options can be combined:

TS animation (rot + ts + vdW + NCI)	Trajectory (trj + NCI + vdW)

xyzrender bimp.out --gif-ts --gif-rot --nci --vdw 84-169 -go bimp_nci_ts.gif
xyzrender bimp.out --gif-trj --nci --ts --vdw 84-169 -go bimp_nci_trj.gif