dataset for "Rapid Prediction of Liquid Structure from a Single Molecular Configuration Using Deep Learning"

<p>The data sets are used to train, validate, and test the PointNet-MD model for rapid prediction of radial distribution functions for different liquids. Details about this work can be found in the <a href="https://pubs.acs.org/doi/10.1021/acs.jcim.3c00472">paper</a> entitled <a href="https://pubs.acs.org/doi/10.1021/acs.jcim.3c00472"><em><span>Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning</span></em></a>.&nbsp;</p>