Konstantin S. Jakob

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,...

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...