A community template on using AI in Quantum Chemistry applications

[karsar]

This template provides a slightly non-computer-science example. One of the important topics in modern quantum chemistry is the acceleration of computations. To this end, AI techniques, such as the MACE package implementing neural network potentials, are used for calculating energies and forces.

While MACE-type equivariant neural networks excel in prediction accuracy, their application to molecular dynamics simulations reveals a less understood connection between the specific architecture of the MACE family and the success of molecular dynamics simulations. This slightly, but not fully, toy example sets the stage for an open-ended study.

An example of a generated paper can be found https://drive.google.com/file/d/1dO8qXeCWaXkqP-sbV4z1S5RwY--pmggh/view?usp=sharing

Three extra packages are required:
pip install mace-torch
pip install MDAnalysis
pip install statsmodels