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quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
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quacc – The Quantum Accelerator 🦆quacc is a flexible platform for computational materials science 💎 and quantum chemistry 🧪 that is built for the automation era 🔥. It is maintained by the Rosen Research Group at Princeton University.
quacc makes it possible to easily run pre-made computational materials science workflows that can be efficiently dispatched anywhere: locally, HPC, the cloud, or any combination thereof.
quacc gives you the freedom of choice. Through a single, unified interface to several workflow management solutions, you can use what best suits your unique computing needs.
quacc leverages community resources so we don't reinvent the wheel. It is built around the Atomic Simulation Environment and much of the software infrastructure powering the Materials Project.
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If you use quacc in your work, please cite it as follows:
A.S. Rosen, N. Goyal, B. Ayers, V. Bansal, J.H. Baratta, S.M. Blau, Y. Chiang, S. Choi, O.A. Cohen, B. Dallmann, T. Demeyere, W. Engler, Y.-W. Fang, I. Furrick, E. Huerta, H. Kim, H. Kondo, A. Kumar, J. Kwon, O. Mamun, C.B. Musgrave III, H. Oliaei, A. Sahau, D. Sarpa, B.X. Shi, Y. Shi, X. Wang, R.B. Wexler. Democratizing Atomistic Simulation Workflows for the AI Era with the Quantum Accelerator. arXiv:2609.33823 (2026).
quacc is released under a BSD 3-Clause license.
This material is based upon work supported by the National Science Foundation under Award No. OAC-2514141.