v74k

The updated tmQMg dataset featuring the xyz structures, quantum properties and NatQ graphs of 74,636 transition metal complexes from the Cambridge Structural Database.

v60k

The original tmQMg dataset featuring the xyz structures, quantum properties and NatQ graphs of 60,799 transition metal complexes from the Cambridge Structural Database. This dataset was developed and used in the publication Deep learning metal complex properties with natural quantum graphs.