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ZENODO
Dataset . 2026
License: CC BY
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2026
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
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tmQMg Δ-ML graphs

Authors: Kneiding, Hannes; Balcells, David;

tmQMg Δ-ML graphs

Abstract

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.

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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).
BIP!Citations provided by BIP!
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.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average