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1. Solid-Electrolyte-Inverse-Design Solid-Electrolyte-Inverse-Design Public

   Generative inverse design of Li–P–S solid-electrolyte candidates: MatterGen → self-consistent MLIP stability screen (S.U.N.) → conductivity ranking. Concept validation.

   Python 1

2. Solid-Electrolyte-MLIP-MD Solid-Electrolyte-MLIP-MD Public

   MLIP molecular-dynamics validation of Li6PS5Cl solid-electrolyte conductivity: MACE-MP-0 + MatterSim production MD, DFT fine-tuning, Arrhenius extrapolation benchmarked against experiment.

   Python 3

3. MACE-Envtok MACE-Envtok Public

   MACE interatomic potential re-implemented from scratch in PyTorch, trained with multi-node DDP on the EnvTok subset of OMat24, and evaluated on every benchmark of 'Atoms that Matter' (arXiv:2610.14…

   Python 1

4. MLIP-fine-tune MLIP-fine-tune Public

   How close do universal and DFT-fine-tuned MACE potentials come to DFT for Li transport in Li6PS5Cl? 42 MD trajectories benchmarked against DFT forces and AIMD diffusion.

   Python 1