Atomate2: Modular Workflows for Materials Science
Published in Digital Discovery, 2025
Atomate2 is a modern, modular workflow library for high-throughput computational materials science. It provides automated workflows for DFT calculations, machine learning potential training, and multi-fidelity simulations. This paper describes the architecture, design principles, and community-contributed workflows now adopted across multiple research groups.
Recommended citation: Ganose, A.M., Sahasrabuddhe, H., Asta, M., Beck, K., Biswas, T., Bonkowski, A., ..., Li, B., ..., Jain, A. (2025). "Atomate2: Modular Workflows for Materials Science." Digital Discovery, 4(7), 1944–1973.
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