Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins
10.13139/ORNLNCCS/1991531DFT is used to optimize defects in monolayer MX2 phases. We calculate ~600 optimized defect structures, then use multislice simulations in abTEM to generate STEM digital twins, which can be used to train experimental ML. The reference paper for procedures and demonstration of their utility is https://arxiv.org/abs/2305.02917, and the images here correspond with the discussed Messy dataset.
Published: 2023-08-03 09:14:53 Download DatasetDataset Properties
Field | Value |
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Authors |
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Project Identifier | DMX-STEM-Twins |
Dataset Type | AS Animations/Simulations |
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Originating Organizations | Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) |
Sponsoring Organizations | Office of Science (SC) |
DOE Contract | DE-AC05-00OR22725 |
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Acknowledgements
Papers using this dataset are requested to include the following text in their acknowledgements:
*Support for 10.13139/ORNLNCCS/1991531 is provided by the U.S. Department of Energy, project DMX-STEM-Twins under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.