serde_xyz

Serialize and deserialize molecular structure .xyz files.

pip install serde_xyz

(or uv add serde_xyz).

from serde_xyz import Atom, XYZ
atoms = [
    Atom("O", 0, 0, 0),
    Atom("H", 1, 0, 0),
    Atom("H", 0, 1, 0),
]
xyz = XYZ(atoms, "this is a comment")
xyz
>>> XYZ(atoms=[
           Atom { element: "O", x: 0.0, y: 0.0, z: 0.0 },
           Atom { element: "H", x: 1.0, y: 0.0, z: 0.0 },
           Atom { element: "H", x: 0.0, y: 1.0, z: 0.0 }
        ],
        comment='this is a commment'
    )
print(xyz)
>>> "3\n\nO 0.000000 0.000000 0.000000\nH 1.000000 0.000000 0.000000\nH 0.000000 1.000000 0.000000\n"
str(xyz)
>>> '"3\\n\\nO 0.000000 0.000000 0.000000\\nH 1.000000 0.000000 0.000000\\nH 0.000000 1.000000 0.000000\\n"'