mbg
Datasets
All datasets matching “mbg”mbgfnet-closed-shell-3d-gw-dataset
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-dataset.mbgfnet-open-shell-3d-gw-dataset
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-dataset.mbgfnet-closed-shell-4d5d-gw-dataset
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.MBG-1.0-data
MBG 1.0 — Dataset
deepRcurs Labs / @deeprcurs · author: Mzed Imamkh / @mzedimamkh
English-only corpora for the MBG 1.0 (Model Bahasa Garuda) project. This is the
external dataset archive; the training/evaluation code lives in the workspace
snapshot (the "controller"), and the model weights live in the model repo
deeprcurs/MBG-1.0.
Contents
File
Rows
Source
Purpose
MBG-1.0.parquet
326,080
generated corpora
main train/val corpus (domain-tagged)… See the full description on the dataset page: https://huggingface.co/datasets/deeprcurs/MBG-1.0-data.mbGDML_maldonado_2023
Cite this dataset Maldonado, A. M. mbGDML maldonado 2023. ColabFit, 2023. https://doi.org/10.60732/717087e2
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_e94my2wrh074_0
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https://materials.colabfit.org
Dataset Name… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/mbGDML_maldonado_2023.concise_speech