Supporting Data for "Equivariant Neural Networks Reveal How Host–Guest Interactions Shape 129Xe NMR in Porous Liquids"

This is the supporting data for the manuscript “Equivariant Neural Networks Reveal How Host–Guest Interactions Shape 129Xe NMR in Porous Liquids” [Paper DOI]. The repository includes: 1- Dataset used to train Allegro. (file: ./1-dataset_2xe_cc3_tba.xyz.tar.bz2) 2- Dataset used to train MatTen. (file: ./2-datasets.tar.bz2) 3- The MLIP-2 file. (file: ./3-2xe_cc3_tba_new-deployed_vf.pth.tar.bz2) 4- The NMR-ML model file. (file: ./4-last.ckpt.tar.bz2) 5- Dataset for NMR-ML predictions. (file: ./5-nmr-ml_prediction.tar.bz2) 6- Dataset for figures plotted in the manuscript and supporting information. (file: ./6-figures.tar.bz2)