This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• methane-40k.xyz: Extended XYZ file containing the methane structures and energies
• methane.zip: Scripts used to compute message passing features and use them to train models for methane
• random-nacl.xyz: Extended XYZ file containing the random NaCl structures and energies
• nacl.zip: Scripts used to compute message passing features and use them to train models for NaCl
• qm7_shuffled_chno.xyz: Extended XYZ file containing the subset of QM7 used in this study
• qm7_chno_dipole.npy: Dipole moments of QM7 structures in numpy format
• qm9_1000_test.xyz: Extended XYZ file containing the subset of QM9 used in this study
• qm9_dipole.npy: Dipole moments of QM9 structures in numpy format
• qm7_dipole.zip: Scripts used to compute message passing features and use them to train models for QM7/QM9