Comparing molecules and solids across structural and alchemical space

• DOI: 10.1039/c6cp00415f
• Publication Date: 2016-04-04T13:30:20Z
• Authors: Sandip De; Albert P. Bartók; Gábor Csányi; Michele Ceriotti
• Keywords: Chemical Physics (physics.chem-ph); Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; 02 engineering and technology; 01 natural sciences; Physics - Chemical Physics; 0103 physical sciences; QD; 0210 nano-technology; QC

A general procedure to compare molecules and materials powers insightful representations of energy landscapes and precise machine-learning predictions of properties.