711 citations · 1.7k across the 35 of their papers we have counts for
3 papers · 1 filter
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…
Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates
Moon-ki Choi, Marco Pasetto, Zhaoxiang Shen +2
This work develops, discretizes, and validates a continuum model of a molybdenum disulfide (MoS) monolayer interacting with a periodic holey silicon nitride substrate via van d…
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…