Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy
Sign Up to like & getrecommendations! Published in 2020 at "New Journal of Chemistry"
DOI: 10.1039/d0nj00633e
Abstract: Density functional theory (DFT) is currently one of the most accurate and yet practical theories used to gain insight into the properties of materials. Although successful, the computational cost required is still the main hurdle… read more here.
Keywords: interaction energy; cluster adsorbate; descriptors predict; interaction ... See more keywords