249 citations · 326 across the 9 of their papers we have counts for
9 papers
Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt
Harvey L. Devereux, Margaret-Ann Withington, Cillian Cockrell +2
We perform molecular dynamics simulations of molten Lithium Fluoride using the MACE-MP-0 (small) machine learnt interatomic potential and the classical Buckingham and Born-Huggins-…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
Fast dynamics and high effective dimensionality of liquid fluidity
Cillian Cockrell, Oliver Dicks, Ilian T. Todorov +2
Fluidity, the ability of liquids to flow, is the key property distinguishing liquids from solids. This fluidity is set by the mobile transit atoms moving from one quasi-equilibrium…
Radiation damage effects on helium diffusion in zircon
Aaron Diver, Oliver Dicks, Alin Elena +3
We report the effects of radiation damage on helium diffusion in zircon using data from molecular dynamics simulations. We observe an increase in activation energy for helium diffu…
Radiation damage effects in amorphous zirconolite
Aaron Diver, Oliver Dicks, Alin Elena +2
We report the results of a large-scale modelling study of radiation damage effects in the nuclear waste form zirconolite. We particularly focus on the effects of radiation damage i…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…