4 papers
MADE: Benchmark Environments for Closed-Loop Materials Discovery
Shreshth A Malik, Tiarnan Doherty, Panagiotis Tigas +4
Existing benchmarks for computational materials discovery primarily evaluate static predictive tasks or isolated computational sub-tasks. While valuable, these evaluations neglect…
Platonic representation of foundation machine learning interatomic potentials
Zhenzhu Li, Aron Walsh
Foundation machine learning interatomic potentials (MLIPs) are trained on overlapping chemical spaces, yet their latent representations remain model-specific. Here, we show that in…
Polarization Domain Mapping From 4D-STEM Using Deep Learning
Fintan G. Hardy, Sinead M. Griffin, Mariana Palos +4
Polarization in ferroelectric domains arises from atomic-scale structural variations that govern macroscopic functionalities. The interfaces between these domains known as domain w…
Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics
Irea Mosquera-Lois, Aron Walsh
Halide vacancies are the dominant point defects in perovskites with VCl identified as a detrimental trap for the optoelectronic performance of CsPbCl3, with applications ranging fr…