249 citations · 258 across the 6 of their papers we have counts for
4 papers · 1 filter
Democratizing Atomistic Simulation Workflows for the AI Era with the Quantum Accelerator
Andrew S. Rosen, Naisargi Goyal, Brad Ayers +25
We present the Quantum Accelerator (QuAcc), an open-source workflow library for atomistic simulations with an emphasis on quantum-mechanical calculations. QuAcc provides predefined…
Towards a Metal-Organic Framework with Pore-Confined Electrons
Julia H. Baratta, Andrew S. Rosen
Electrides are an unconventional class of materials in which electrons are localized in crystallographic void spaces rather than solely around atomic nuclei, giving rise to appeali…
Fine-Tuning a Universal Machine-Learned Interatomic Potential for Oxygen Plasma Interactions with WS
Jaehong Kwon, Andrew S. Rosen, David B. Graves
Molecular dynamics simulation of plasma-surface interactions requires an interatomic potential that is simultaneously accurate, computationally efficient, and able to describe many…
Machine Learned Potential for High-Throughput Phonon Calculations of Metal-Organic Frameworks
Alin Marin Elena, Prathami Divakar Kamath, Théo Jaffrelot Inizan +3
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phono…