Dataset · Hugging Face

primateria/mbgfnet-closed-shell-3d-gw-dataset

Name: mbgfnet-closed-shell-3d-gw-dataset
Creator: primateria
License: cc-by-4.0
Keywords: language:en, license:cc-by-4.0, size_categories:1K<n<10K, format:parquet, modality:tabular, modality:text, library:datasets, library:pandas, library:polars, library:mlcroissant, arxiv:2407.20384, region:us, chemistry, quantum-chemistry, transition-metals

Closed-shell 3d transition-metal complexes: PBE0 + G0W0 quasiparticle dataset 2,100 closed-shell mononuclear 3d transition-metal complexes (Sc–Zn), each with a DFT (PBE0/cc-pVDZ) and a one-shot G0W0@PBE0/cc-pVDZ quasiparticle-energy calculation, built to train and benchmark MBGF-Net (Venturella, Li, Hillenbrand, Zhu, arXiv:2407.20384) — a graph neural network that predicts the GW self-energy from cheap DFT quantities — on transition-metal chemistry, which the original paper's… See the full description on the dataset page: https://huggingface.co/datasets/primateria/mbgfnet-closed-shell-3d-gw-da

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Author / organization	primateria
License (as declared)	cc-by-4.0
Downloads	323 (as reported by Hugging Face)
Likes	2
Created	11 September 2026
Last updated at source	15 September 2026

chemistryquantum-chemistrytransition-metalsGWgreen-functionsDFTmachine-learning-interatomic-potentials

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