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active learning 1atomic environment extraction 1density functional theory 1machine learning interatomic potentials 1molecular dynamics 1

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1 paper

cond-mat.mtrl-sci2026

Extracting Atomic Environments for Machine Learning Interatomic Potentials

Jared C. Stimac, Fei Zhou, Kyle Bushick +4

The paper benchmarks methods for extracting small atomic environments from large-scale simulations to enable DFT calculations for training machine‑learning interatomic potentials,…