Patrick Rinke

Metastability is not a barrier to discovery: despite all 54 evaluated chalcohalides sitting above the convex hull, proximity-based screening successfully guided the first-ever synthesis of the novel semiconductor $\text{Sn}_2\text{InS}_2\text{Br}_3$.

Equivariant message-passing neural networks like MACE can predict infrared spectra with higher accuracy and transferability than invariant models, offering a path to more reliable and generalizable atomistic simulations.