Atomistic structure learning

Jorgensen, MS; Mortensen, HL; Meldgaard, SA; Kolsbjerg, EL; Jacobsen, TL; Sorensen, KH; Hammer, B

Hammer, B (reprint author), Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark.

JOURNAL OF CHEMICAL PHYSICS, 2019; 151 (5):

Abstract

One endeavor of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here, we introduce an ......

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