Multi-Objective Quality-Diversity for Crystal Structure Prediction

arXiv:2403.17164v1 Announce Type: cross
Abstract: Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure Prediction methods focus on identifying the most stable solutions that lie at the global minimum of the energy function. This approach overlooks other potentially interesting materials that lie in neighbouring local minima and have different material properties such as conductivity or resistance to deformation. …

abstract arxiv batteries cells cs.ai cs.lg cs.ne diversity domains energy focus global however multi-objective prediction quality research solar solutions type