Constructing and Navigating Polymorphic Landscapes of Molecular Crystals

PI Alexandre Tkatchenko, University of Luxembourg
Molecular crystal structure prediction for tricyano-1,4-dithiino[c]-isothiazole.
Project Description

This project seeks to combine state-of-the-art atomistic quantum simulations and data science methods to enable accurate predictions of novel molecular crystals for alternative energy materials, disease-curing pharmaceuticals, and molecular electronics. The generated data (structures, energies, and properties) and the associated big-data analytics tools developed during this project have the potential to enable major breakthroughs in computational materials discovery.