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@qmatyanlab Computational and data-driven design of quantum and energy materials - Qimin Yan's Group at Northeastern

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    Repositories list

    11 repositories

    • qyanlab.net

      Public
      Website of the Yan Group at Northeastern University (www.qyanlab.net)
      TeX
      •0•0•0•1•Updated Oct 8, 2026Oct 8, 2026

    • sparc

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 2, 2026Oct 2, 2026

    • OpenMX-workflow

      Public
      High-throughput calculation for OpenMX using atomate.
      Python
      •
      MIT License
      •1•0•0•0•Updated Jul 11, 2026Jul 11, 2026

    • GNN_MC_Disordered_Magnets

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Jul 10, 2026Jul 10, 2026

    • TSENN

      Public
      Implementation of Accurate Prediction of Tensorial Properties via an Equivariant Neural Network (TSENN)
      material-informaticsequivariant-networkresponse-functions
      material-informaticsequivariant-networkresponse-functionstensorial-properties
      Jupyter Notebook
      •
      MIT License
      •2•9•0•0•Updated Mar 8, 2026Mar 8, 2026

    • Bandformer

      Public
      Implementation of Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach
      Python
      •
      MIT License
      •1•8•1•0•Updated Feb 6, 2026Feb 6, 2026

    • CHGCNN

      Public
      Python
      •0•8•0•0•Updated Oct 22, 2025Oct 22, 2025

    • DisorderGNN

      Public
      Python
      •2•5•0•0•Updated Jun 18, 2025Jun 18, 2025

    • Defect_GNN

      Public
      leveraging persistent homology features to predict defect properties through graph neural networks
      Python
      •1•1•0•0•Updated Jul 7, 2024Jul 7, 2024

    • Configurational-Disorder

      Public
      Studying configurational disordering properties through graph neural networks
      Python
      •0•1•0•0•Updated Jul 5, 2024Jul 5, 2024

    • DFCL

      Public
      Incorporation of density scaling constraint in density functional design via contrastive representation learning implemented in PyTorch.
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 12, 2022Oct 12, 2022
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