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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

This dataset has no data

Cite this as

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

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It is available for use in manuscripts, and will be published when the Dataset is made public.

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