perovskites

NIAID Data Ecosystem2026-03-11 收录

钙钛矿形成能预测

晶体性质预测

数据链接：

https://figshare.com/articles/dataset/perovskites/9755486 数据链接链接失效反馈

官方服务：

资源简介：

Matbench v0.1 test dataset for predicting formation energy from crystal structure. Adapted from an original dataset generated by Castelli et al.

创建时间：

2019-09-04

HABIT - a program for predicting the morphology of molecular crystals

晶体性质预测

分子晶体建模

Abstract A FORTRAN program HABIT, which has been developed to aid in morphological predictions of molecular crystals, is described. The program generates a three-dimensional model of the crystal by

Mendeley Data40

SurFF_CoreDataFiles

晶体性质预测

材料计算模拟

This file contains the core data files for SurFF, allowing the users to run the SurFF prediction for intermetalic crystals. For more detailed infomation, please refer to the GitHub link provided in th

NIAID Data Ecosystem20

On the nature of mixed-type features in materials datasets

晶体性质预测

材料信息学

We provide four crystalline materials datasets that contain both numerical and categorical features of materials. The Lattice dataset [1,2] contains 1,439 binary AB body-centered cubic crystals, as de

Zenodo2021-01-28 更新10

Naphthalene crystal shape prediction from molecular dynamics simulations

晶体性质预测

分子动力学模拟

We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a r

DataCite Commons2026-03-12 更新40

Labeled Synthetic Crystal Material Dataset

计算材料科学

晶体性质预测

Overview The LSCM (Labeled Synthetic Crystal Materials) dataset contains crystal structures generated by CrystaLLM code and labeled with seven pre-trained foundation models. There are a total of 7,88

Zenodo2026-01-03 更新10

perovskites

资源简介：

相关数据集