Crystal Graph Convolutional Neural Networks

Massachusetts Institute Of Technology | 2018

Xie Tian; Grossman Jeffrey C.;

Description:

This work provides two major functions: Train a CGCNN model with a customized dataset. Predict material properties of new crystals with a pre-trained CGCNN model.

Citation:

Xie, Tian, and Jeffrey C. Grossman. "Crystal graph convolutional neural networks for an accurate and interpretable prediction of material properties." Physical review letters 120.14 (2018): 145301.

Keywords:

material properties, Graph Convolutional Neural Networks,

Curator: qinyang