Supplementary data for: "Quantum-corrected NMR crystallography at scale"

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Matthias Kellner, Ruben Rodriguez-Madrid, Jacob Brian Holmes, Victor Paul Principe, Lyndon Emsley, Michele Ceriotti
DOI: 10.5281/zenodo.19008040
Cited by: 0

Abstract

Contains supplementary data for the "Quantum-corrected NMR crystallography at scale" manuscript.Contains the training and evaluation data of PET-MOLS, training scripts and reference structures.

Fields of Study & Subjects

Advanced NMR Techniques and Applications Molecular spectroscopy and chirality Crystal structures of chemical compounds

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
13 March 2026
Language
EN