[Séminaire] Isabelle BRAEMS

Bonjour,

Isabelle BRAEMS, chercheur au CNRS, IMN (Institut des Matériaux de Nantes Jean Rouxel) donnera une conférence.

Date : 4 février, 13h30

Lieu : Salle Wozniak, Bât C7, ENSCL

Titre : An overview of AI-empowered crystal structure prediction methods and application to new intercalation sulfides

RESUME: Determining the crystal structure of an inorganic material from its chemical formula alone is a specific part of material design called crystal structure prediction (CSP). While theoretical rules still lack, solving numerically CSPs largely benefited from AI upsurge of last decades. I will first show what computational tools,  from data mining to generative AI via optimization, are currently available to both computationalists and experimentalists (synthetic design and characterisation). Illustrations on determining the structure of new metastable and pseudo-lamellar (oxy)sulfides that are derived from intercalation/deintercalation reactions will emphasize that these tools can also provide insights on the underlying processes.