Unified graph neural network force-field for the periodic table: solid state applications
Kamal Choudhary, Brian DeCost, Lily Major, Keith T. Butler, Jeyan Thiyagalingam, Francesca Tavazza
Abstract
Classical force fields (FFs) based on machine learning (ML) methods show great potential for large scale simulations of solids.
Topics & Concepts
Force field (fiction)Computer scienceGraphArtificial neural networkField (mathematics)Statistical physicsArtificial intelligenceMathematicsTheoretical computer sciencePhysicsPure mathematicsMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyAdvanced Chemical Physics Studies