Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia, Xavier R. Advincula, Benjamin X. Shi, Jinggang Lan, Gábor Cśanyi, Angelos Michaelides, Venkat Kapil
Abstract
simulations of hexagonal ice at the random phase approximation level and demonstrate a good agreement with experiments. Our results show promise for finite-temperature modelling of molecular crystals with the accuracy of correlated electronic structure theory methods.
Topics & Concepts
Sublimation (psychology)Materials scienceChemistryThermodynamicsPhysicsPsychologyPsychotherapistMachine Learning in Materials ScienceChemical Thermodynamics and Molecular StructureThermal and Kinetic Analysis