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1. radiation_damage_ml 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 formation in crystalline materials.

   Python 2

2. machine-learning-model-for-energy-prediction 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

3. TBC-ML-Pipeline 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) over a CMSX-4 single-crystal nickel…

   Python

4. mlip-H-Diffusion-in-Si 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

5. diamond-nanopillar-nanoindentation diamond-nanopillar-nanoindentation Public

   Molecular dynamics study of nanoindentation on a carbon nanopillar at 300 K and 1000 K using LAMMPS. Potential: AIREBO.

   Python

6. diffusion diffusion Public

   Numerical solutions of the diffusion equation in 1-D and 2-D, with comparison to analytical results.

   Python