Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins
- 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
Overview
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.
Funding resources
DOE contract number
DE-AC05-00OR22725Originating research organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring organization
Office of Science (SC)Related resources
- IsPreviousVersionOf (DOI): https://doi.org/10.13139/ORNLNCCS/2203442
Details
DOI
10.13139/ORNLNCCS/1991531Release date
August 3, 2023Dataset
Dataset type
AS Animations/SimulationsAcknowledgements
Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:
This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.
Category
- 36 MATERIALS SCIENCE