Karsten Reuter

General-purpose LLMs as constrained crystal composition generators

Abstract The targeted discovery of inorganic materials remains challenging due to the vastness of compositional design spaces and the high cost of exhaustive screening. Task-specific generative artificial intelligence represents a particularly efficient alternative to screening,...

From global optimization to transition state search: an automated workflow for surface reaction barriers

Abstract Reaction barrier calculations present the major bottleneck in the systematic exploration of surface reaction networks in heterogeneous catalysis via atomistic simulations. Each transition-state search introduces a high-dimensional configuration space of initial and final...

Benchmarking local geometry optimization algorithms for computational materials discovery

Most current computational materials discovery workflows are dependent on efficient and reliable structure relaxations in order to predict a hypothetical material's equilibrium structure. Besides an accurate description of the potential energy surface, this requires efficient and...