Machine-learning-accelerated simulations to enable automatic surface reconstruction

1 code implementation • 12 May 2023 • Xiaochen Du, James K. Damewood, Jaclyn R. Lunger, Reisel Millan, Bilge Yildiz, Lin Li, Rafael Gómez-Bombarelli

Here, we present a bi-faceted computational loop to predict surface phase diagrams of multi-component materials that accelerates both the energy scoring and statistical sampling methods.

Active Learning Surface Reconstruction