Dataset · Hugging Face

mhyeok1/ES-GMTKN55

Name: ES-GMTKN55
Creator: mhyeok1
License: cc-by-4.0
Keywords: language:en, license:cc-by-4.0, size_categories:10K<n<100K, doi:10.57967/hf/10693, region:us, chemistry, quantum-chemistry, density-functional-theory, kohn-sham-orbitals, gmtkn55, pyscf, machine-learning-functionals

ES-GMTKN55: a cross-functional electronic-structure dataset for main-group chemistry (GMTKN55 x 16 methods) Converged Kohn-Sham (and Hartree-Fock) orbitals, Fock matrices, energy components, cross-functional energies and one-electron properties for the 2,484 species entries of the GMTKN55 database, computed with 16 methods (HF, SVWN, PBE, revPBE, BLYP, TPSS, SCAN, r2SCAN, M06-L, PBE0, revPBE0, B3LYP, TPSS0, SCAN0, r2SCAN0, M06) in the def2-QZVPPD basis with PySCF 2.14.0 / libxc… See the full description on the dataset page: https://huggingface.co/datasets/mhyeok1/ES-GMTKN55.

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Author / organization	mhyeok1
License (as declared)	cc-by-4.0
Downloads	206 (as reported by Hugging Face)
Likes	2
Created	1 October 2026
Last updated at source	2 October 2026

chemistryquantum-chemistrydensity-functional-theorykohn-sham-orbitalsgmtkn55pyscfmachine-learning-functionals

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