249 citations · 258 across the 6 of their papers we have counts for
8 papers
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…
An accurate and efficient framework for modelling the surface chemistry of ionic materials
Benjamin X. Shi, Andrew S. Rosen, Tobias Schäfer +4
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as…
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…
Deep Learning of ab initio Hessians for Transition State Optimization
Eric C. -Y. Yuan, Anup Kumar, Xingyi Guan +5
Identifying transition states -- saddle points on the potential energy surface connecting reactant and product minima -- is central to predicting kinetic barriers and understanding…
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…
Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure Calculations
Daniel Rothchild, Andrew S. Rosen, Eric Taw +3
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calcu…