Defects in MX2 (DMX) 2.0: STEM Digital Twins
收藏DataCite Commons2023-11-21 更新2025-04-09 收录
下载链接：
https://www.osti.gov/servlets/purl/2203442/
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资源简介：
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.
提供机构：
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)
创建时间：
2023-11-21
