36 citations · 165 across the 12 of their papers we have counts for
12 papers
ColabFit Exchange: open-access datasets for data-driven interatomic potentials
Joshua A. Vita, Eric G. Fuemmeler, Amit Gupta +5
Data-driven (DD) interatomic potentials (IPs) trained on large collections of first principles calculations are rapidly becoming essential tools in the fields of computational mate…
Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework
Brendon Waters, Daniel S. Karls, Ilia Nikiforov +3
We present a systematic methodology, built within the Open Knowledgebase of Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying properties of grain bounda…
Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling
Yonatan Kurniawan, Cody L. Petrie, Mark K. Transtrum +4
Atomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs) are at the heart of such molecular models, and the accuracy of a model's predictions…
HPC Extensions to the OpenKIM Processing Pipeline
Daniel S. Karls, Steven M. Clark, Brendon A. Waters +2
The Open Knowledgebase of Interatomic Models (OpenKIM) is an NSF Science Gateway that archives fully functional computer implementations of interatomic models (potentials and force…
Bayesian, frequentist, and information geometric approaches to parametric uncertainty quantification of classical empirical interatomic potentials
Yonatan Kurniawan, Cody L. Petrie, Kinamo J. Williams +5
In this paper, we consider the problem of quantifying parametric uncertainty in classical empirical interatomic potentials (IPs) using both Bayesian (Markov Chain Monte Carlo) and…
KLIFF: A framework to develop physics-based and machine learning interatomic potentials
Mingjian Wen, Yaser Afshar, Ryan S. Elliott +1
Interatomic potentials (IPs) are reduced-order models for calculating the potential energy of a system of atoms given their positions in space and species. IPs treat atoms as class…
The OpenKIM Processing Pipeline: A Cloud-Based Automatic Materials Property Computation Engine
Daniel S. Karls, Matthew Bierbaum, Alexander A. Alemi +3
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simu…
Stable Spatially Localized Configurations in a Simple Structure -- A Global Symmetry-Breaking Approach
Shrinidhi S. Pandurangi, Ryan S. Elliott, Timothy J. Healey +1
We revisit the classic stability problem of the buckling of an inextensible, axially compressed beam on a nonlinear elastic foundation with a semi-analytical approach to understand…
A KIM-compliant potfit for fitting sloppy interatomic potentials: Application to the EDIP model for silicon
Mingjian Wen, Junhao Li, Peter Brommer +3
Fitted interatomic potentials are widely used in atomistic simulations thanks to their ability to compute the energy and forces on atoms quickly. However, the simulation results cr…
A spectral scheme for Kohn-Sham density functional theory of clusters
Amartya S. Banerjee, Ryan S. Elliott, Richard D. James
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method base…
Anomalous phonon behavior of carbon nanotubes: First-order influence of external load
Amin Aghaei, Kaushik Dayal, Ryan S. Elliott
External loads typically have a indirect influence on phonon curves, i.e., they influence the phonon curves by changing the state about which linearization is performed. In this pa…
Symmetry-Adapted Phonon Analysis of Nanotubes
Amin Aghaei, Kaushik Dayal, Ryan S. Elliott
The characteristics of phonons, i.e. linearized normal modes of vibration, provide important insights into many aspects of crystals, e.g. stability and thermodynamics. In this pape…