2015 ERC Starting Grant Award
© 2015 EPFL
Prof. Ceriotti was awarded an ERC Starting Grant for his HBMAP project. Automatic analysis of atomistic simulations and databases will be used to rationalize the behavior of hydrogen bonds in (bio)materials and water.
Materials Science PATT Michele Ceriotti won an ERC Starting Grant for his project HBMAP, which uses machine-learning and pattern-recognition algorithms to investigate the relation between atomic-scale recurring motifs, the emergence of complex structures at the meso-scale, and the properties of materials. For instance, the hydrogen bond underpins the behaviour of systems as different as water, proteins and polymers.
Computer simulations at the atomic scale can reliably predict the interactions between molecules, however this wealth of information does not automatically translates into an understanding of how such interaction lead to meso-scale structure and macroscopic properties.
Funding from the ERC will make it possible to develop a framework for the automatic analysis of simulations and computational databases of crystals and chemical compounds. We will use it to draw a map to navigate the complexity of materials, understanding the relation between different structures, and accelerating simulations to reach the long time scales that are relevant to predict their behaviour.