Representations from Pretrained Machine-Learning Interatomic Potentials as Coarse Coordinates for Material Generation and Evaluation

arXiv:2607.28776v1 Announce Type: new Abstract: Generative machine learning is increasingly used for inorganic crystal structure generation. Most models and the corresponding evaluation approaches rely on simple forms of crystal structure representation. In this paper, we showcase the power of atom-averaged features from pretrained Machine-Learning Interatomic Potentials (MLIPs), such as MACE, for such tasks. We first introduce a distance measure that assesses the output of material generative m...