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.
| Date made available | Nov 20 2023 |
|---|---|
| Publisher | Constellation by Oak Ridge Leadership Computing Facility (OLCF) |
Funding
DE-AC05-00OR22725
Datasets
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Defects in MX2 (DMX) 2.0: STEM Digital Twins
Fuhr, A. (Creator), Ganesh, P. (Creator), Vasudevan, R. (Creator) & Sumpter, B. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Nov 20 2023
DOI: 10.13139/ORNLNCCS/2203442
Dataset