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Is There a Simple Descriptor to Predict Laves Phases?

Figshare2025-01-22 更新2026-04-28 收录

晶体结构预测

合金设计描述符

数据链接：

https://figshare.com/articles/dataset/_b_Is_There_a_Simple_Descriptor_to_Predict_Laves_Phases_b_/28259381 数据链接链接失效反馈

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资源简介：

This repository contains the input and output files of SISSO-DT calculations.

应用场景：

创建时间：

2025-01-22

晶体结构预测

过渡金属砷化物

Recently, a novel structure map was presented for metal-rich pnictides and chalcogenides M2Q (M = valence-electron poor transition metal, Q = pnicogen or chalcogen). Herewith, we introduce ZrTiAs, whi

NIAID Data Ecosystem70

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

A Deep Generative Modeling Architecture for Designing Lattice-Constrained Materials

材料设计

晶体结构预测

This dataset supports the article: contains all Crystallographic Information Files (CIF) and Quantum Espresso (QE) geometry optimization output files for the 124 perovskite materials that were newly d

Mendeley Data30

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

7th CCDC CSP blind test training data for AIMNet2 machine-learned neural network potentials

晶体结构预测

机器学习势能面

Training data used by Group 16 for both phases (structure generation and structure ranking) of the seventh CCDC CSP blind test. These target-specific datasets contain molecular clusters (n-mers) and t

DataCite Commons2025-06-12 更新30

Is There a Simple Descriptor to Predict Laves Phases?

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