MP_JARVIS-DFT_perovskites

Name: MP_JARVIS-DFT_perovskites
Creator: rl, l
Published: 2024-01-24T00:00:00+08:00

Figshare2024-01-24 更新2026-04-08 收录

钙钛矿材料计算

材料性能预测

数据链接：

https://figshare.com/articles/dataset/MP_JARVIS-DFT_perovskites/24920112 数据链接链接失效反馈

官方服务：

资源简介：

These files contains all data which is used to train CGCGNN for materials property prediction.

提供机构：

rl, l

创建时间：

2024-01-24

Materials Data on Tl2(SeO4)3 by Materials Project

晶体结构分析

材料性能预测

Tl2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form

DataCite Commons2021-02-05 更新70

Prediction of Mechanical and Functional Features of Aged Rubber Composites Based on BR/SBR; Structure-Properties Correlation

橡胶老化时间预测

材料性能预测

In this study, the structure-properties relationship between the thermal factors of BR/SBR blends [normalize factor h BR 100 hBR 100 − hBR x, and the maximum peak temperature difference of th

NIAID Data Ecosystem30

Youngs Modulus Prediction tfrecord Training Data

材料性能预测

微观结构

Tfrecords containing a microstructure and its youngs modulus simulated along the y-axis. The data_definition.json that explicitly describes the content of the tfrecords is also contained within the zi

Zenodo2023-01-10 更新20

Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

材料性能预测

异阴离子材料设计

We report a workflow for heteroanionic materials discovery using Pauling’s second rule to filter for and predict new candidate materials for synthesis with reduced computational overhead. Using oxyflu

Figshare2019-09-17 更新50

FAPI-MAPBr-VC-relax.tar.bz2

钙钛矿材料计算

晶体结构优化

Variable cell optimization after molecular dynamics for FAPI(0.875)MAPBr(0.125)

DataCite Commons2024-01-29 更新30