Machine Learning Interatomic Potentials with Keras API

Abstract

A neural network is used to train, predict, and evaluate a model to calculate the energies of 3-dimensional systems composed of Ti and O atoms. Python classes are implemented to quantify atomic interactions through symmetry functions and to specify prediction algorithms. The hyperparameters of the model are optimised by minimising validation RMSE, which then produced a model that is accurate to within 100 eV. The model could be improved by proper testing of symmetry function calculations and addressing properties of features and targets.