Benchmark Datasets

The molecular dynamics benchmark trajectories used in the original GDML [1] and sGDML [2] publications are available here: http://www.quantum-machine.org/gdml/

Alternatively they can be downloaded directly from the command line, using:

$ sgdml-get dataset
[1]Chmiela, S., Sauceda, H. E., Müller, K.-R., Tkatchenko, A. (2018). Towards Exact Molecular Dynamics Simulations with Machine-Learned Force Fields. Nat. Commun., 9(1), 3887.
[2]Chmiela, S., Tkatchenko, A., Sauceda, H. E., Poltavsky, Igor, Schütt, K. T., Müller, K.-R. (2017). Machine Learning of Accurate Energy-conserving Molecular Force Fields. Sci. Adv., 3(5), e1603015.