Defects in MX2 (DMX) 2.0: STEM Digital Twins

10.13139/ORNLNCCS/2203442

DFT 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. Version 2 includes an auxiliary dataset matched with experiment.

Published: 2023-11-20 15:27:44 Download Dataset

Dataset Properties

Field Value
Authors
  • Fuhr, Addis Oak Ridge National Laboratory
  • Ganesh, Panchapakesan Oak Ridge National Laboratory
  • Vasudevan, Rama Oak Ridge National Laboratory
  • Sumpter, Bobby Oak Ridge National Laboratory
Project Identifier DMX-STEM-Twins2
Dataset Type IP Still Images or Photos
Subjects
  • 36 MATERIALS SCIENCE
Originating Organizations Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organizations Office of Science (SC)
DOE Contract DE-AC05-00OR22725
Related Identifiers
  • IsNewVersionOf (DOI) 10.13139/ORNLNCCS/1991531

Acknowledgements

Papers using this dataset are requested to include the following text in their acknowledgements:

*Support for 10.13139/ORNLNCCS/2203442 is provided by the U.S. Department of Energy, project DMX-STEM-Twins2 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.