QuAcc open-source library unifies atomistic simulation workflows for the AI era
rbhar90 · x · 2026-09-30
Andrew S. Rosen and 27 co-authors released a preprint on the Quantum Accelerator (QuAcc), an open-source workflow library for atomistic simulations in the AI era.
- Ships predefined recipes spanning first-principles electronic-structure methods, semiempirical/tight-binding approaches, classical potentials, and foundation machine-learned interatomic potentials (MLIPs)
- Key design: scientific logic is decoupled from the workflow engine—workflows are plain Python functions runnable on multiple engines without code changes
- Provides a unified platform for generating ab initio reference calculations, mitigating methodological drift when benchmarking foundation MLIPs
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