Uncertainty Driven Dynamics for Active Learning of Interatomic Potentials. Glycine and Acetylacetone Data.

<p>Data generated and analyzed in <strong>M.Kulichenko <em>et. al</em>. Uncertainty Driven Dynamics for Active Learning of&nbsp; Interatomic Potentials. <em>Nat. Comput. Sci </em>(2023).</strong></p> <ul> <li>Glycine data sets (MD-AL and UDD-AL).</li> <li>Acetylacetone MD and UDD trajectories.</li> <li>See README.md for details.</li> </ul> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p>