2 papers
cond-mat.mtrl-sci2026
Accurate and Efficient Interatomic Potentials for Dislocations in InP
Thomas Rocke, Thomas Hudson, Richard Beanland +1
We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobilit…
cond-mat.mtrl-sci2025
Bayesian Selection for Efficient MLIP Dataset Selection
Thomas Rocke, James Kermode
The problem of constructing a dataset for MLIP development which gives the maximum quality in the minimum amount of compute time is complex, and can be approached in a number of wa…