Unifying Low-Frequency Raman and Infrared Signatures across Perovskites

This repository presents the training data, input files, and resulting qNEP/TNEP models for all materials presented in the article "Unifying Low-Frequency Raman and Infrared Signatures across Perovskites". The repository contains one ZIP file for each material, each containing the following files qnep_train.xyz : Training data for the charge-aware neuroevolution potential (qNEP). qnep.in : Input file used to train qNEP. qnep.txt : Trained qNEP model used for molecular dynamics and production of IR spectra. tnep_train.xyz : Training data for the tensorial neuroevolution potential (TNEP). tnep.in : Input file used to train TNEP. tnep.txt : Trained TNEP model used for production of Raman spectra.