The Atomic Polar Tensor Neural Network (APTNN) has been introduced to compute IR spectra from molecular dynamics simulations leveraging machine learning [J. Chem. Theory Comput., 2023]. It has also been used include electric fields in machine learning molecular dynamics simulations in a perturbative approach [Nat. Commun., 2024].

The GitHub repository contains scripts and examples to train APTNNs and to conduct electric field simulations. Feel free to explore!