55 citations · 56 across the 4 of their papers we have counts for
4 papers
Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansion
Yangshuai Wang, Gabor Csanyi, Christoph Ortner
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dy…
Gaussian Approximation Potentials: theory, software implementation and application examples
Sascha Klawohn, Gábor Csányi, James P. Darby +3
Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software im…
An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide
Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy +4
Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses a…
The Adaptive Buffered Force QM/MM method in the CP2K and AMBER software packages
Letif Mones, Andrew Jones, Andreas W. Götz +5
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM…