820 citations · 2.1k across the 9 of their papers we have counts for
3 papers · 1 filter
Modeling high-entropy transition-metal alloys with alchemical compression
Nataliya Lopanitsyna, Guillaume Fraux, Maximilian A. Springer +2
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mec…
Machine Learning Unifies the Modelling of Materials and Molecules
Albert P. Bartok, Sandip De, Carl Poelking +4
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and trans…
Comparing molecules and solids across structural and alchemical space
Sandip De, Albert P. Bartók, Gábor Csányi +1
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration sp…