6 papers · 1 filter
Uncertainty-quantified -integral computation for quasicontinuum and finite element methods
Sai Harshith Badi, Stephen M. Whalen, Ronald E. Miller +1
The -integral is a fundamental concept in fracture mechanics, quantifying the energy release rate that drives crack propagation. While extensively implemented in finite element…
Local Order Average-Atom Interatomic Potentials
Chloe A. Zeller, Ronald E. Miller, Ellad B. Tadmor
This article describes an extension to the effective Average-Atom (AA) method for random alloys to account for local ordering (short-range order) effects by utilizing information f…
Comparative study of ensemble-based uncertainty quantification methods for neural network interatomic potentials
Yonatan Kurniawan, Mingjian Wen, Ellad B. Tadmor +1
Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near first-principles accuracy at substantially reduced computational cost, making them powerful t…
Inverse design of bespoke interatomic potentials via active learning by information-matching
Yonatan Kurniawan, Logan D. Williams, Amit Samanta +6
Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selec…
Towards MatCore: A Unified Metadata Standard for Materials Science
Jane Greenberg, Pamela Boveda-Aguirre, John Allison +18
The materials science community seeks to support the FAIR principles for computational simulation research. The MatCore Project was recently launched to address this need, with the…
Fundamental Microscopic Properties as Predictors of Large-Scale Quantities of Interest: Validation through Grain Boundary Energy Trends
Benjamin A. Jasperson, Ilia Nikiforov, Amit Samanta +3
Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs)…