Data for manuscript: "Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients"

Figshare 2026 Dataset Open access

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Authors: Mikołaj Martyka, Pavlo O. Dral, Joanna Jankowska
DOI: 10.6084/m9.figshare.30774632
Cited by: 0

Abstract

Dataset containing ML-models as well as datasets described in the paper.Auxiliary data for CHD is split into 4 shards, due to the size of the dataset. The AIQM1/MRCI data for azobenzene is available at: https://github.com/dralgroup/al-namd

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Advanced Physical and Chemical Molecular Interactions

Publication details

Journal / source
Figshare
Publication date
1 January 2026
Document type
Dataset