Description
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.
Funding
DE-AC05-00OR22725
Datasets
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Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins
Fuhr, A. (Creator), Ganesh, P. (Creator), Vasudevan, R. (Creator) & Sumpter, B. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), Nov 20 2023
DOI: 10.13139/ORNLNCCS/1991531
Dataset