Crystal Structure Prediction (Space Group)

CSP Based on Graph Neural Networks

Cite this model:

Qi-Jun Hong, A melting temperature database and a neural network model for melting temperature prediction, arXiv, 2021. Download.

Qi-Jun Hong, Sergey V Ushakov, Axel van de Walle, and Alexandra Navrotsky, Melting temperature prediction using a graph neural network model: From ancient minerals to new materials, PNAS, 2022. Download.

This model is currently deployed on Microsoft Azure and the Research Computing facilities at ASU. Due to network limit, computation may take up to 10 seconds.


AUC training score: 0.998

AUC testing score: 0.961

F1 training score: 0.86

F1 testing score: 0.66

About this model

This model is based on Graph Neural Network (GNN) and Residual Neural Network (ResNet).

Video Introduction