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1. MACEDefect MACEDefect Public

   Charge-aware extension of MACE-MLIP for charged system simulations, especially cahrged point defects

   Python

2. Fine-tuned-Perovs-IAP-for-Unified-Perovskite-Structure-Optimization Fine-tuned-Perovs-IAP-for-Unified-Perovskite-Structure-Optimization Public

   Fine-tuning M3GNet-IAP on Mannodi group HT-DFT dataset

   Jupyter Notebook 7 2

3. Auto-MBE-Fe3Sn Auto-MBE-Fe3Sn Public

   LLM agent for automated RHEED analysis, MBE film quality/stoichiometry predictions, efficient experiemnt optimization via active learning and automated design of experiments (DoE)

   Python

4. Multi-fidelity-screening-of-perovskite-photocatalysts Multi-fidelity-screening-of-perovskite-photocatalysts Public

   Jupyter Notebook 3 1

5. Plasma-assisted-Etching-using-Foundational-MLIPs Plasma-assisted-Etching-using-Foundational-MLIPs Public

   Simulating the plasma-surface interactions for etching using foundational MLIPs and MD+MC simulations

   Python

6. Activation-steering-for-XRD Activation-steering-for-XRD Public

   Python