
This dataset contains graph representations of 73,821 unique transition metal complexes from the tmQMg dataset ready for use in Δ-machine learning frameworks. The graph representations were generated with the HyDGL Python package according to the u-NatQG specification and are based on electronic structure data at two different levels of theory: Geometry optimization: GFN2-xTB // Single-point refinement: PBE0-D3BJ/def2-TZVP (low-fidelity) Geometry optimization: GFN2-xTB // Single-point refinement: LSDA/LANL2DZ (ultra-low-fidelity) The corresponding benchmark graphs obtained in previous work are also supplied (high-fidelity). The target properties calculated at the high-, low- and ultra-low-fidelity levels of theory are additionally provided in a separate CSV file.
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 0 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Average | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
