36 citations · 165 across the 12 of their papers we have counts for
3 papers · 1 filter
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…