moltui 0.1.0

Terminal-based 3D molecular viewer

MolTUI

Terminal-based 3D molecular viewer for XYZ, Zmat, Molden, Gaussian Cube and ORCA GBW file formats.

Installation

pip install moltui

Usage

moltui <file>

Features

Visualize Orbitals

• The rendering of orbitals can be toggled via o.
• Molden and GBW files can contain multiple molecular orbitals. Toggle the orbital sidebar with m. Cycle through MOs with next and prev (or via [ and ] even when the sidebar is hidden).

Analyze Geometry

• Bond lengths, angles and dihedrals can be viewed using the geomtry key which opens a sidebar. Navigate between tabs via <tab>.
• The quantity is highlighted in yellow on the molecule.
• Sort the quantity in ascending order via s.
• Atom indices can be toggled via #.

Export to PNG Format

The e key exports the current scene to a PNG.

Tune Visuals

The V key opens a sidebar where the style and lighting can be modified.

Supported formats

• Structures Only: XYZ, Gaussian ZMAT.
• Structures and Orbitals: Molden, Gaussian Cube, Orca GBW¹.

¹ Requires orca_2mkl in PATH

Keybindings

Navigation

Key	Action
h/j/k/l or arrows	Rotate left/down/up/right
,/.	Roll clockwise/counter-clockwise
J/K or +/-	Zoom out/in
t	Toggle pan/rotation mode
c	Center view
r	Reset view

Display

Key	Action
o	Toggle orbital isosurfaces
i	Toggle dark/light theme
b	Toggle bonds
e	Export PNG
v	Toggle CPK/licorice style
#	Toggle atom numbers

Panels

Key	Action
g	Geometry panel (bonds, angles, dihedrals)
m	MO panel (molecular orbitals)
V	Visual settings panel (style, sizes, lighting)
[, ]	Previous/next MO
n/p	Navigate panel entries
Esc	Close panel

Visual panel

Key	Action
n/p	Move between controls
Tab/Shift+Tab	Adjust value (slider) or switch option (style)

General

Key	Action
q	Quit