3 papers
cond-mat.mtrl-sci2026
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…
physics.chem-ph2025
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…
physics.chem-ph2025
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…