Powered by OpenAIRE graph
Found an issue? Give us feedback
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/ ZENODOarrow_drop_down
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
Data sources: ZENODO
addClaim

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: LSDA/LANL2DZ Geometry optimization: GFN2-xTB // Single-point refinement: PBE0-D3BJ/def2-TZVP The corresponding benchmark graphs obtained in previous work are also supplied.

Powered by OpenAIRE graph
Found an issue? Give us feedback