XYZ

Item	Value
Format ID	xyz
Extensions	.xyz
Read	Yes
Write	Yes
Registry role	Reader, file writer, frame writer
Data level	Coordinates

Standard XYZ coordinate IO with charge/multiplicity comment support.

Python

from molop import AutoParser

frame = AutoParser("molecule.xyz")[0][0]
print(len(frame.atoms), frame.coords.shape, frame.charge, frame.multiplicity)

Output

A three-atom neutral singlet prints 3 (3, 3) 0 1.

XYZ stores neither energy nor a complete molecular graph.

Feature	Support	Scope	Limits
Reader	Supported	Standard multi-frame XYZ files; charge and multiplicity in comments; file-level charge/multiplicity finalized from the first frame.	No graph recovery; malformed atom counts or incomplete frames fail during parse-phase mismatch handling.
Writer and conversion	Supported	File/frame XYZ rendering, explicit comment override, and registry conversion from coordinate-bearing parsed files.	Writer uses coordinate semantics; graph-only metadata is not encoded by XYZ.
Format mismatch handling	Supported	Simple-format mismatch detection is deferred to normal parsing to avoid a second IO probe.	No separate file-level fingerprint is required for XYZ.