711 citations · 1.7k across the 35 of their papers we have counts for
6 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…
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties
Zeren Shui, Daniel S. Karls, Mingjian Wen +3
For decades, atomistic modeling has played a crucial role in predicting the behavior of materials in numerous fields ranging from nanotechnology to drug discovery. The most accurat…
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…
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…
Torsional Periodic Lattice Distortions and Diffraction of Twisted 2D Materials
Suk Hyun Sung, Yin Min Goh, Hyobin Yoo +12
Twisted 2D materials form complex moiré structures that spontaneously reduce symmetry through picoscale deformation within a mesoscale lattice. We show twisted 2D materials contain…