Comparing molecules and solids across structural and alchemical space

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is crucial for classifying structures, searching chemical space for better compounds and materials, and driving the next generation of machine-learning techniques for predicting the stability and properties of molecules and materials. In the last few years several strategies have been designed to compare atomic coordination environments. In particular, the smooth overlap of atomic positions (SOAPs) has emerged as an elegant framework to obtain translation,…

• LT
  Leverhulme Trust
• IN
  Isaac Newton Trust
• EA
  Engineering and Physical Sciences Research Council

  Awards: EP/K014560/1, EP/J010847/1
• NC
  National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials