Joint Physics–Chemistry & Env. Sci. Depts. Seminar

November 20, Monday

Thermomechanical Properties of Molecular Crystals from Machine Learning Potentials

Dr. Ivor Lončarić, Ruđer Bošković Institute, Croatia

(Materials Physics and Chemistry, Host: Belfield)

**SPECIAL TIME: 1:15pm – 2:20pm with 1pm teatime

**SPECIAL ROOM: Marjorie A. Perry Theatre,

Joel & Diane Bloom Wellness & Events Center (1^st Floor)

Molecular crystals are a common and important class of crystalline materials. However, modeling molecular crystals based on first principles is often difficult due to the size of a typical unit cell. Therefore, high-throughput calculations for the discovery of useful properties are rare. Mechanical and thermal properties are even harder to model correctly, as a standard harmonic approximation is often not accurate enough.

This seminar will demonstrate how machine-learned interatomic potentials can enable accurate and fast calculations of the mechanical and thermal properties of molecular crystals, enabling a high-throughput search for materials with the desired properties.