14 papers
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…
MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
Cheng Zeng, Harry W. Sullivan, Thomas Egg +8
Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex intra- and intermolecular int…
Statistical mechanics of a 2D material in a gas reservoir
Moon-ki Choi, Ellad B Tadmor
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. I…