Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins

10.13139/ORNLNCCS/1991531

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.

Published: 2023-08-03 09:14:53 Download Dataset

Dataset Properties

Field	Value
Authors	Fuhr, Addis Oak Ridge National Laboratory Ganesh, Panchapakesan Oak Ridge National Laboratory Vasudevan, Rama K Oak Ridge National Laboratory Sumpter, Bobby G. Oak Ridge National Laboratory
Project Identifier	DMX-STEM-Twins
Dataset Type	AS Animations/Simulations
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	IsPreviousVersionOf (DOI) 10.13139/ORNLNCCS/2203442

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.