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    8 repositories

    • high-entropy-alloy-pipeline

      Public
      High-throughput MD pipeline for vacancy diffusion, melting temperatures, and short-range order across 100 W-Mo-Nb-Zr-Ti-Ta refractory high-entropy alloy compo…
      Python
      •0•0•0•0•Updated Sep 20, 2026Sep 20, 2026

    • TBC-ML-Pipeline

      Public
      Machine learning pipeline for predicting the effective thermal conductivity of Thermal Barrier Coating (TBC) systems composed of Yttria-Stabilized Zirconia (YSZ…
      Python
      •
      MIT License
      •0•0•0•0•Updated May 3, 2026May 3, 2026

    • radiation_damage_ml

      Public
      A cloud-optimised Python pipeline to generate, process, and store a graph neural network training dataset for predicting radiation damage and point defect forma…
      Python
      •0•2•0•0•Updated Mar 20, 2026Mar 20, 2026

    • ml-materials

      Public
      A hands-on exploration of core machine learning techniques applied to crystal-structure identification using Steinhardt bond-orientational order parameters.
      Python
      •0•0•0•0•Updated Mar 20, 2026Mar 20, 2026

    • diffusion

      Public
      Numerical solutions of the diffusion equation in 1-D and 2-D, with comparison to analytical results.
      Python
      •0•0•0•0•Updated Mar 20, 2026Mar 20, 2026

    • machine-learning-model-for-energy-prediction

      Public
      A machine learning pipeline for predicting energy per atom (eV/atom) of materials from structural and compositional descriptors.
      Python
      •0•0•0•0•Updated Mar 20, 2026Mar 20, 2026

    • mlip-H-Diffusion-in-Si

      Public
      Molecular dynamics study of hydrogen diffusion in a silicon slab using the GRACE-1L-OAM machine-learning interatomic potential.
      Python
      •0•0•0•0•Updated Mar 20, 2026Mar 20, 2026

    • diamond-nanopillar-nanoindentation

      Public
      Molecular dynamics study of nanoindentation on a carbon nanopillar at 300 K and 1000 K using LAMMPS. Potential: AIREBO.
      Python
      •0•0•0•0•Updated Mar 20, 2026Mar 20, 2026
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