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Xuanguang Zhang

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Preprint Jul 2026

AI2Pot: A scalable and unified framework for machine-learning interatomic potential development and large-scale molecular dynamic simulations

AI2Pot is presented, a scalable and unified MLIP framework that seamlessly integrates model training, evaluation, and large-scale MD simulations with PyTorch-compatible ecosystem, and offers an user-friendly end-to-end framework for the developing, training, and deploying MLIPs for large scale MD.

Hanyu Liu, Linggang Zhu, Xuanguang Zhang et al. · 0 citations