3.2k citations · 16.3k across the 80 of their papers we have counts for
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Machine-learning based interatomic potential for amorphous carbon
Volker L. Deringer, Gábor Csányi
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-…
Many-Body Coarse-Grained Interactions using Gaussian Approximation Potentials
S. T. John
This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expa…
A universal preconditioner for simulating condensed phase materials
David Packwood, James Kermode, Letif Mones +5
We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our…
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…