AiiDA: automated interactive infrastructure and database for computational science

• ChemRefine: An Open-Source Automated and Interoperable Platform for Machine Learning and Quantum Chemistry Simulations

  2026 Journal of Chemical Theory and Computation article Materials Science Machine Learning in Materials Science Open access

  4

  citations
• Towards sustainable exploration of chemical spaces with machine learning

  2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Facilitating the Sharing of Electrophysiology Data Analysis Results Through In-Depth Provenance Capture

  2024 eNeuro article Decision Sciences Scientific Computing and Data Management Open access

  2

  citations
• Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations

  2023 Journal of Materials Informatics article Computer Science Semantic Web and Ontologies Open access

  3

  citations
• First-principles Phonon Calculations with Phonopy and Phono3py

  2022 Journal of the Physical Society of Japan article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 1 patent

  1,840

  citations
• The AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations

  2022 Frontiers in Materials article Physics and Astronomy Magnetic properties of thin films Open access

  4

  citations
• Common workflows for computing material properties using different quantum engines

  2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access

  40

  citations
• A Data-Driven Framework for the Accelerated Discovery of CO2 Reduction Electrocatalysts

  2021 Frontiers in Energy Research article Energy CO2 Reduction Techniques and Catalysts Open access

  21

  citations

8 results