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Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

17 July 2020

Papers citing "Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows"

6 / 6 papers shown

El Agente: An Autonomous Agent for Quantum Chemistry

Yunheng Zou

Austin H. Cheng

Abdulrahman Aldossary

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361

05 May 2025

Machine learning Hubbard parameters with equivariant neural networks

289

04 Jun 2024

Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density ApproachNeural Information Processing Systems (NeurIPS), 2023

Phillip Pope

David Jacobs

283

28 Oct 2023

mkite: A distributed computing platform for high-throughput materials simulationsComputational materials science (Comput. Mater. Sci.), 2023

Daniel Schwalbe-Koda

107

21 Jan 2023

HPC Extensions to the OpenKIM Processing PipelineIEEE International Conference on e-Science (ICE), 2022

28 May 2022

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenanceScientific Data (Sci. Data), 2020

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156

302

24 Mar 2020