An iterative scheme using foundation models and SSCHA enables efficient crystal structure prediction with anharmonic effects, shown to match DFT benchmarks on the H3S system from 50 to 200 GPa.
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Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics
An iterative scheme using foundation models and SSCHA enables efficient crystal structure prediction with anharmonic effects, shown to match DFT benchmarks on the H3S system from 50 to 200 GPa.