Correcting DFT formation energies towards experimental accuracy using foundational MLIPs and latent-feature delta-learning

Crystal structure databases curated by high-throughput density functional theory calculations typically serve as the starting point for computational materials discovery efforts.

Crystal structure databases curated by high-throughput density functional theory calculations typically serve as the starting point for computational materials discovery efforts. Thermodynamic stability data, such as formation energies and the energy above the convex hull, are…