Dataset · Hugging Face

primateria/mbgfnet-closed-shell-4d5d-gw-dataset

Name: mbgfnet-closed-shell-4d5d-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 4d/5d transition-metal complexes: PBE0 + G0W0 quasiparticle dataset 2,210 closed-shell mononuclear 4d and 5d transition-metal complexes (17 metals: Y, Zr, Nb, Mo, Ru, Rh, Pd, Ag, Cd from the 4d row; Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg from the 5d row), each with a DFT (PBE0/cc-pVDZ, relativistic small-core pseudopotential on the metal) and a one-shot G0W0@PBE0 quasiparticle-energy calculation. Built to extend MBGF-Net (Venturella, Li, Hillenbrand, Zhu… See the full description on the dataset page: https://huggingface.co/datasets/primateria/mbgfnet-closed-shell-4d5d-gw-dataset.

View on Hugging FaceReport an issue

Author / organization	primateria
License (as declared)	cc-by-4.0
Downloads	556 (as reported by Hugging Face)
Likes	0
Created	14 September 2026
Last updated at source	15 September 2026

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

Embed this entry

<iframe src="https://silytics.si/embed/item/5dadb158-dab4-458e-a12a-3a677708bc4f" width="420" height="190" style="border:0" loading="lazy" title="Silytics entry"></iframe>

Free, no tracking. More about feeds and embeds.

Popularity, last 6 days

556 now (+80 since 2026-10-16). Counts as reported by the source, snapshotted daily by Silytics.

More from primateria

Silytics shows public metadata from Hugging Face and links to the original. Information may be incomplete or out of date. Last refreshed 21 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.