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cond-mat.mtrl-sci2022★ 22 cited
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…
cs.DC2022
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…