Beyond theory-driven discovery: introducing hot random search and datum-derived structures
Chris J. Pickard
Abstract
, garnet structure is recovered from a low-energy AIRSS structure generated in a smaller unit cell with a different chemical composition. The relationship of this approach to modern diffusion-model-based generative methods is discussed.
Topics & Concepts
Geodetic datumComputer scienceStatistical physicsTheoretical computer sciencePhysicsGeologyGeodesyMachine Learning in Materials ScienceComputational Drug Discovery MethodsX-ray Diffraction in Crystallography