126 citations · 131 across the 4 of their papers we have counts for
4 papers
Interatomic-Potential-Free, Data-Driven Molecular Dynamics
J. Bulin, J. Hamaekers, M. P. Ariza +1
We present a Data-Driven (DD) paradigm that enables molecular dynamics calculations to be performed directly from sampled force-field data such as obtained, e.g., from ab initio ca…
Similarity of particle systems using an invariant root mean square deviation measure
Johannes Bulin, Jan Hamaekers
Determining whether two particle systems are similar is a common problem in particle simulations. When the comparison should be invariant under permutations, orthogonal transformat…
ATK-ForceField: A New Generation Molecular Dynamics Software Package
Julian Schneider, Jan Hamaekers, Samuel T. Chill +5
ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python…
Localized Coulomb Descriptors for the Gaussian Approximation Potential
James Barker, Johannes Bulin, Jan Hamaekers +1
We introduce a novel class of localized atomic environment representations, based upon the Coulomb matrix. By combining these functions with the Gaussian approximation potential ap…