This repository contains data and software regarding the paper submited to JCIM, entitled "Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) approach".
- The python scripts necessary to reproduce all the Figures of this manuscript, as well as a Jupiter notebook to do so.
- A stand-alone python script to compute the electrostatic ML/MM coupling energy with the Thole model.
The notebook and the pythole code require the "ANI-aa-qmmm.h5" data set (https://doi.org/10.6084/m9.figshare.24582738.v2).
This notebook requires the "ANI-aa-qmmm.h5" data set to be present in the same directory it is executed. It contains the necesary code to reproduce all the Figures presented in the paper.
This python script that calculates the Thole energy of all the structures in the "ANI-aa-qmmm.h5" data set. For each formula entry in the data set, it creates a .dat file containing the Thole energy for every structure.
We refer the users to the manuscript.