相关数据集
The Mulliken charge of different atoms in BTEB and it’s derivatives.
The Mulliken charge of different atoms in BTEB and it’s derivatives.
Figshare2018-12-10 更新10
Interpretation of H2‑TPR from Cu-CHA Using First-Principles Calculations
Dataset related to the article with the same title and authors: Interpretation of H2‑TPR from Cu-CHA Using First-Principles Calculations The zip file contains selected structures and a README.txt
NIAID Data Ecosystem00
DFT relaxed candidate structures for charge compensated Th:CaF2
These are three structures that are likely candidates in Th:CaF2, assuming full charge compensation. We placed interstitial atoms on nearest neighbor high-symmetry sites. We have relaxed these in a 2x
Zenodo2025-02-21 更新00
Supplementary material for the publication: "Efficient Surrogate Models for Materials Science Simulations: Machine Learning-based Prediction of Microstructure Properties"
This dataset contains supplementary code, images and models for the publication „Efficient Surrogate Models for Materials Science Simulations: Machine Learning-based Prediction of Microstructure Prope
NIAID Data Ecosystem00
