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MD17 dataset

MD17 is a dataset suitable for testing model performance in molecular dynamics simulations, consisting of predicted energies and atomic forces of eight small organic molecules.

Data and Resources

Cite this as

Stephan Günnemann, Johannes Gasteiger, Janek Groß (2024). Dataset: MD17 dataset. https://doi.org/10.57702/5ydrl7ic

DOI retrieved: November 25, 2024

Additional Info

Field Value
Created November 25, 2024
Last update November 25, 2024
Defined In https://doi.org/10.48550/arXiv.2003.03123
Author Stephan Günnemann
More Authors
Johannes Gasteiger
Janek Groß
Homepage https://github.com/andrew-sd/MD17