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.

Documentation 📖

... or skip to one of the following sections:

• 🔧 Installation Guide
• 🧠 User Guide
• 🤝 Developer Guide

Citation 📝

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).

License ⚖️

quacc is released under a BSD 3-Clause license.

Acknowledgment

This material is based upon work supported by the National Science Foundation under Award No. OAC-2514141.