182 citations · 533 across the 22 of their papers we have counts for
3 papers · 1 filter
AMGenC: Generating Charge Balanced Amorphous Materials
Yan Lin, Jilin Hu, N. M. Anoop Krishnan +1
Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystal…
AMShortcut: An Inference- and Training-Efficient Inverse Design Model for Amorphous Materials
Yan Lin, Jonas A. Finkler, Tao Du +2
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells…
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations
Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan +7
Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries.…