Constructing and Navigating Polymorphic Landscapes of Molecular Crystals

PI Name: 
Alexandre Tkatchenko
University of Luxembourg
Allocation Program: 
ALCF Data Science Program
Allocation Hours at ALCF: 
60 Million
Research Domain: 
Materials Science

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.