Jared Stimac

works on

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

From the 1 of 2 linked papers with an AI index.

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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,…

cond-mat.mtrl-sci2024

Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk $Ce O_{2}$

Jared C. Stimac, Nir Goldman

CeO $_{2}$ (ceria) is an attractive material for heterogeneous catalysis applications involving hydrogen due to its favorable redox activity combined with its relative impermeability…

Extracting Atomic Environments for Machine Learning Interatomic Potentials

Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk CeO2​

Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk $Ce O_{2}$