Year: 2026
Type: preprint
Abstract: We present the Quantum Accelerator (QuAcc), an open-source workflow library for atomistic simulations with an emphasis on quantum-mechanical calculations. QuAcc provides predefined workflow recipes spanning first-principles electronic-structure methods, semiempirical and tight-binding approaches, classical potentials, and foundation machine-learned interatomic potentials (MLIPs). A central design feature of QuAcc is its separation of domain-specific scientific logic from the workflow engine used to orchestrate and execute calculations. Workflows are written as ordinary Python functions and can be executed with multiple supported workflow engines without modifying the underlying source code, lowering the barrier to developing and contributing new workflows. QuAcc also streamlines the evaluation of foundation MLIPs by providing a unified platform for generating ab initio reference calculations consistent with the model of interest, mitigating methodological drift when assessing model performance. Together, these features make QuAcc a flexible and accessible framework for atomistic simulation workflows that have become central to the current era of machine learning and artificial intelligence.
Source: arXiv (Cornell University)
Authors: Rosen, Andrew S., Goyal, Naisargi, Ayers, Brad, Bansal, Vineet, Baratta, Julia H., Blau, Samuel M., Chiang, Yuan, Choi, Sihoon, Cohen, Orion Archer, Dallmann, Blake, Demeyere, Tom, Engler, Will, Fang, Yue-Wen, Furrick, Isabella, Huerta, Eliu, Kim, Honghui, Kondo, Hironori, Kumar, Anup, Kwon, Jaehong, Mamun, Osman, Musgrave, Charles B., III, Oliaei, Hananeh, Saha, Aryan, Sarpa, Davide, Shi, Benjamin X., Shi, Yuliang, Wang, Xing, Wexler, Robert B.
Institutions: Princeton University, University of Southampton, Lawrence Berkeley National Laboratory, University of California, Berkeley, Federal Institute For Materials Research and Testing, University of Chicago, Universidad de Zaragoza, Instituto de Nanociencia y Materiales de Aragón, Argonne National Laboratory, Korea Institute for Advanced Study, Korea Advanced Institute of Science and Technology, Harvard University, Cornell University, Massachusetts Institute of Technology, Flatiron Institute
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7214775542