Chemiscope: interactive structure-property explorer for materials and molecules

Abstract

The number of materials or molecules that can be created by combining different chemical elements in various proportions and spatial arrangements is enormous. Computational chemistry can be used to generate databases containing billions of potential structures (Ruddigkeit, Deursen, Blum, & Reymond, 2012), and predict some of the associated properties Unfortunately, the very large number of structures makes exploring such database -to understand structureproperty relations or find the best structure for a given application -a daunting task. In recent years, multiple molecular representations