formation_energy.extxyz

NIAID Data Ecosystem2026-03-11 收录

晶体结构预测

无机晶体

数据链接：

https://figshare.com/articles/dataset/formation_energy_extxyz/9253130 数据链接链接失效反馈

官方服务：

资源简介：

Dataset containing atomic geometries and formation energies for inorganic crystals extracted from OQMD 1.1.

创建时间：

2019-08-05

Matbench Discovery Data Files v1.0.0

无机晶体

机器学习

These are the v1 data files for Matbench Discovery, a benchmark for machine learning energy models on inorganic crystal stability prediction from unrelaxed structures. It contains relaxed structures o

DataCite Commons2024-01-24 更新80

An Experiment in Crystal Structure Prediction by Popular Vote

晶体结构预测

计算晶体学

The ability to identify the crystal structures of small molecules by visual inspection, given a list of computer-generated low-energy possibilities, has been tested in an experiment conducted at an in

NIAID Data Ecosystem50

Series of Lead Oxide Hydroxide Nitrates Obtained by Adjusting the pH Values of the Reaction Systems

无机晶体

非线性光学材料

A series of lead(II) nitrates have been synthesized by a hydrothermal method and adjusting the pH values of the reaction systems. Pb20O6(OH)16(NO3)12 and Pb2O(OH)NO3, crystallize in the centrosymm

NIAID Data Ecosystem40

camd2022.tar.gz

晶体结构预测

材料热稳定性

This dataset is composed of autonomously discovered crystal structures from CAMD. 96640 distinct crystal structures with accompanying formation energy. 26,435 distinct formulas, 1,457 distinct element

NIAID Data Ecosystem50

Structure of dynamically stable sp3-hybridized borides

材料设计

晶体结构预测

The structure files (cif) of constructed dynamically stable sp3-hybridized borides based on sp3-carbon prototypes

Zenodo2025-07-04 更新40