Learning Atoms from Crystal Structure

Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongly affected by the choice of the numerical representation for describing the composition, structure and chemical elements. Structure controls the properties, but often only the composition of a candidate material is available. Existing elemental descriptors lack direct access to structural insights such as the coordination geometry of an element. In this study, we introduce Local Environment-induced Atomic Features, LEAFs, which incorporate information about the statistically preferred local coordination geometry for atoms in crystal structure into descriptors for chemical elements, enabling the modelling of materials solely as compositions without requiring knowledge of their crystal structure. In the crystal structure, each atomic site can be described by similarity to common local structural motifs; by aggregating these features of similarity from the experimentally verified crystal structures of inorganic materials, LEAFs formulate a set of descriptors for chemical elements and compositions. The direct connection of LEAFs to the local coordination geometry enables the analysis of ML model property predictions, linking compositions to the underlying structure-property relationships. We demonstrate the versatility of LEAFs in structure-informed property predictions for compositions, mapping of chemical space in structural terms, and prioritising elemental substitutions. Based on the latter for predicting crystal structures of binary ionic compounds, LEAFs achieve the state-of-the-art accuracy of 86 per cent. These results suggest that the structurally informed description of chemical elements and compositions developed in this work can effectively guide synthetic efforts in discovering new materials.