Dataset · Hugging Face

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

Name: mbgfnet-open-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

Open-shell 3d transition-metal complexes: PBE0 + unrestricted G0W0 quasiparticle dataset 1,240 open-shell mononuclear 3d transition-metal complexes (Ti, V, Cr, Mn, Fe, Co, Ni; spin multiplicity 1-6, including broken-symmetry open-shell singlets — see note below), each with a spin-unrestricted DFT (UKS-PBE0/cc-pVDZ) and one-shot unrestricted G0W0@PBE0/cc-pVDZ (UGWAC) quasiparticle-energy calculation, built to extend MBGF-Net (Venturella, Li, Hillenbrand, Zhu, arXiv:2407.20384) —… See the full description on the dataset page: https://huggingface.co/datasets/primateria/mbgfnet-open-shell-3d-gw-da

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Author / organization	primateria
License (as declared)	cc-by-4.0
Downloads	330 (as reported by Hugging Face)
Likes	1
Created	14 September 2026
Last updated at source	15 September 2026

chemistryquantum-chemistrytransition-metalsGWgreen-functionsDFTopen-shellmachine-learning-interatomic-potentials

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