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physics.comp-ph2018
Automatic Selection of Atomic Fingerprints and Reference Configurations for Machine-Learning Potentials
Giulio Imbalzano, Andrea Anelli, Daniele Giofr é +3
Machine learning of atomic-scale properties is revolutionizing molecular modelling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a frac…
cond-mat.mtrl-sci2018
Generalized convex hull construction for materials discovery
Andrea Anelli, Edgar A. Engel, Chris J. Pickard +1
High-throughput computational materials searches generate large databases of locally-stable structures. Conventionally, the needle-in-a-haystack search for the few experimentally-s…