249 citations · 275 across the 5 of their papers we have counts for
5 papers
Atomistic Mechanisms of Hard Carbon Formation from Polyvinylidene Chloride
Litong Wu, Zitong Wu, Zakariya El-Machachi +1
Hard carbons are a class of disordered materials with widespread application in energy storage. Despite decades of research, their atomistic formation mechanisms have remained elus…
Assessing zero-shot generalisation behaviour in graph-neural-network interatomic potentials
Chiheb Ben Mahmoud, Zakariya El-Machachi, Krystian A. Gierczak +2
With the rapidly growing availability of machine-learned interatomic potential (MLIP) models for chemistry, much current research focuses on the development of generally applicable…
Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide
Zakariya El-Machachi, Damyan Frantzov, A. Nijamudheen +3
Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of G…
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…
Exploring the configurational space of amorphous graphene with machine-learned atomic energies
Zakariya El-Machachi, Mark Wilson, Volker L. Deringer
Two-dimensionally extended amorphous carbon ("amorphous graphene") is a prototype system for disorder in 2D, showing a rich and complex configurational space that is yet to be full…