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Data CI Pilot: CI-based Collaborative Development of Data-Driven Interatomic Potentials for Predictive Molecular Simulations
Tadmor, E. B., Elliott, R. S. & Martiniani, S.
10/1/20 → 9/30/23
Project: Research project
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Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)
Tadmor, E. B., Elliott, R. S. & Karypis, G.
10/1/18 → 9/30/23
Project: Research project
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NSF Workshop on the Rise of Data in Materials Research
Tadmor, E. B. & Elliott, R. S.
6/15/15 → 5/31/18
Project: Research project
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CDS&E: Systematic Multiscale Modeling using the Knowledgebase of Interatomic Models (KIM)
Tadmor, E. B. & Elliott, R. S.
10/1/14 → 9/30/18
Project: Research project
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Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework
Waters, B., Karls, D. S., Nikiforov, I. A., Elliott, R. S., Tadmor, E. B. & Runnels, B., Mar 5 2023, In: Computational Materials Science. 220, 112057.Research output: Contribution to journal › Article › peer-review
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Bayesian, frequentist, and information geometric approaches to parametric uncertainty quantification of classical empirical interatomic potentials
Kurniawan, Y., Petrie, C. L., Williams, K. J., Transtrum, M. K., Tadmor, E. B., Elliott, R. S., Karls, D. S. & Wen, M., Jun 7 2022, In: Journal of Chemical Physics. 156, 21, 214103.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling
Kurniawan, Y., Petrie, C. L., Transtrum, M. K., Tadmor, E. B., Elliott, R. S., Karls, D. S. & Wen, M., 2022, Proceedings - 2022 IEEE 18th International Conference on e-Science, eScience 2022. Institute of Electrical and Electronics Engineers Inc., p. 367-377 11 p. (Proceedings - 2022 IEEE 18th International Conference on e-Science, eScience 2022).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
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HPC Extensions to the OpenKIM Processing Pipeline
Karls, D. S., Clark, S. M., Waters, B. A., Elliott, R. S. & Tadmor, E. B., 2022, Proceedings - 2022 IEEE 18th International Conference on e-Science, eScience 2022. Institute of Electrical and Electronics Engineers Inc., p. 278-283 6 p. (Proceedings - 2022 IEEE 18th International Conference on e-Science, eScience 2022).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
1 Scopus citations -
KLIFF: A framework to develop physics-based and machine learning interatomic potentials
Wen, M., Afshar, Y., Elliott, R. S. & Tadmor, E. B., Mar 2022, In: Computer Physics Communications. 272, 108218.Research output: Contribution to journal › Article › peer-review
4 Scopus citations
Datasets
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Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling
Kurniawan, Y., Petrie, C., Transtrum, M., Tadmor, E. B., Elliott, R. S., Karls, D. & Wen, M., ZENODO, 2022
DOI: 10.5281/zenodo.7122129, https://zenodo.org/record/7122129
Dataset