
Note that all computations using the PET-MOLS model were performed on the SCITAS Kuma HPC cluster from EPFL, using l40s and h100 GPUs. Kuma uses Red Hat Enterprise Linux 9 as their operating system.

This folder contains preliminary training and evaluation scripts for the PET-MOLS model. The README files in the 'model' and 'training' folders contain instructions on how to run the model and how to train it, respectively. 'data' contains the original training data in ASE .extxyz format and the input files for an FHI-AIMS reference calculation. Experiments contains the input files and scripts to run the different simulations and analyses performed in this work.