Models, data and code for publication "Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations"

The repository contains the code for the interface between SHARC and the MACE library as well as the custom edited ase script used for the ML/MM simulations in the paper. The run script for the ML/MM simulations can be seen in run_dyn.py along with the initial starting structures and trajectories in the zip folders. Additionally an example dataset used in the paper nickel is here to show how to construct such a dataset for FieldMACE. The full nickel dataset was too large to upload but the original link for the dataset is cited in the paper