visualization

Lightweight visualization helpers for notebooks.

import mlx_atomistic.visualization

Functions

atoms_to_xyz_block

def atoms_to_xyz_block(symbols: Sequence[str], positions: Sequence[Sequence[float]]) -> str

Convert atom symbols and Cartesian coordinates to an XYZ string.

Parameters

Name	Type	Default	Description
symbols	Sequence[str]
positions	Sequence[Sequence[float]]

Returns

• str

view_atoms_3d

def view_atoms_3d(symbols: Sequence[str], positions: Sequence[Sequence[float]], *, width: int = 640, height: int = 420)

Create a py3Dmol viewer for simple atomistic structures.

Parameters

Name	Type	Default	Description
symbols	Sequence[str]
positions	Sequence[Sequence[float]]
width	int	640
height	int	420