Normal Mode Visualization

Visualize molecular vibrations from frequency calculations.

Live Demo

From ORCA Hessian

PythonCLI

from ase.io import read
from aseview import NormalViewer

atoms = read("molecule.xyz")
viewer = NormalViewer.from_orca(atoms, "orca.hess")
viewer.show()

aseview molecule.xyz --hess orca.hess

From VASP OUTCAR

Requires a VASP calculation with IBRION=5 or IBRION=6.

PythonCLI

from ase.io import read
from aseview import NormalViewer

atoms = read("POSCAR")
viewer = NormalViewer.from_vasp(atoms, "OUTCAR")
viewer.show()

aseview POSCAR --hess OUTCAR

The format is auto-detected — you can also use from_file() for either format:

viewer = NormalViewer.from_file(atoms, "orca.hess")  # ORCA
viewer = NormalViewer.from_file(atoms, "OUTCAR")      # VASP

From ASE Vibrations

from ase.vibrations import Vibrations
from aseview import NormalViewer

vib = Vibrations(atoms)
vib.run()

viewer = NormalViewer(atoms, vibrations=vib)
viewer.show()

Options

viewer = NormalViewer.from_file(
    atoms,
    "orca.hess",
    showModeVector=True,        # Show displacement arrows
    displacementAmplitude=1.5,  # Larger vibration
    initialModeIndex=6          # Start at 7th mode
)

Interactive Controls

Control	Description
Mode dropdown	Select vibrational mode
Play/Pause	Toggle animation
Amplitude slider	Adjust displacement
Mode Vectors	Show/hide displacement arrows
Copy format chip	Cycle `xyz`, `extxyz`, `cif`, `POSCAR`
Copy frame / Copy all	Copy current displaced frame or all vibration frames

Frequency Display

Format	Meaning
`1234.56`	Real frequency (stable)
`123.45i`	Imaginary frequency (unstable)

Imaginary frequencies indicate transition states or incomplete optimization.

Supported Formats

Program	File	Status
ORCA	`.hess`	Supported
VASP	`OUTCAR` (IBRION=5/6)	Supported
Gaussian	`.fchk`	Planned

Saving

viewer = NormalViewer.from_file(atoms, "orca.hess")
viewer.save_html("vibrations.html")