Quick Start

Command Line Usage

View a Single Structure

aseview molecule.xyz

This opens your default browser with an interactive 3D viewer.

View a Trajectory

# View all frames
aseview trajectory.xyz

# View specific frames
aseview trajectory.xyz -i 0:10    # First 10 frames
aseview trajectory.xyz -i -1      # Last frame only
aseview trajectory.xyz -i ::2     # Every 2nd frame

Compare Structures (Overlay)

# Overlay multiple files
aseview reactant.xyz product.xyz

# Overlay with colormap
aseview trajectory.xyz -v overlay --cmap viridis

Normal Mode Visualization

# With ORCA Hessian file
aseview molecule.xyz --hess orca.hess

Python API Usage

In Jupyter Notebook

from ase.io import read
from aseview import MolecularViewer

# Load structure
atoms = read("molecule.xyz")

# Create and display viewer
viewer = MolecularViewer(atoms)
viewer.show()

Save as HTML

viewer = MolecularViewer(atoms)
viewer.save_html("molecule.html")

Customize Appearance

viewer = MolecularViewer(
    atoms,
    style="neon",
    atomSize=0.5,
    bondThickness=0.15,
    backgroundColor="#000000"
)
viewer.show()

SSH Remote Usage

When running on a remote server:

# On server
aseview molecule.xyz -p 8080

# On local machine
ssh -L 8080:localhost:8080 user@remote

# Open in local browser
# http://localhost:8080