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OQMD v1.2 Dataset for CGNN

NIAID Data Ecosystem2026-05-01 收录

晶体结构计算

材料机器学习

数据链接：

https://zenodo.org/record/7118054 数据链接链接失效反馈

官方服务：

资源简介：

This graph dataset contains 561,888 entries of crystalline materials. The original data is available at the OQMD website. Instruction to build this dataset Tutorials RIMCS Website

应用场景：

创建时间：

2024-03-11

金属-绝缘体相变模拟

晶体结构计算

This dataset contains POSCAR and vasprun.xml files for Ag2S with controlled Ag occupancy on Wyckoff sites 6b and 12d.

Zenodo2026-06-07 更新20

Machine Learning Models for Predicting Polymer Solubility in Solvents across Concentrations and Temperatures

聚合物溶解度预测

材料机器学习

Artificial intelligence and machine learning have become essential tools in predicting material properties to aid in the accelerated design of new materials. Polymer solubility, critical for new formu

NIAID Data Ecosystem20

Machine Learning HPDC datasets

合金性能优化

材料机器学习

This dataset contains 1 000 industrial heats of high-pressure die-cast (HPDC) Al-Si-based alloys, compiled to support the accompanying CALPHAD-oriented manuscript on machine-learning-driven optimisati

NIAID Data Ecosystem10

Materials Data on MgUO3 by Materials Project

氟钙钛矿材料

晶体结构计算

MgUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share

DataCite Commons2021-02-04 更新20

Bond Network Topology and Antiferroelectric Order in Cuprice CuOH

晶体结构计算

反铁电材料设计

Using density functional theory (DFT) and a graph theory based approach, we investigated the topology of bond network in CuOH(s) (cuprice) considering only symmetry-distinct structures. In parallel, w

NIAID Data Ecosystem10

OQMD v1.2 Dataset for CGNN

资源简介：

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