27 citations · 42 across the 7 of their papers we have counts for
4 papers · 1 filter
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev +8
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant…
Sensitivity and Dimensionality of Atomic Environment Representations used for Machine Learning Interatomic Potentials
Berk Onat, Christoph Ortner, James R. Kermode
Faithfully representing chemical environments is essential for describing materials and molecules with machine learning approaches. Here, we present a systematic classification of…
Polytypism in the ground state structure of the Lennard-Jonesium
Lívia B. Pártay, Christoph Ortner, Albert P. Bartók +2
We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, po…
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…