Published February 21, 2024 | Version v1
Dataset Open

Dataset related to article: Equivariant graph neural network interatomic potential for Green-Kubo thermal conductivity in phase change materials

Authors/Creators

  • 1. ROR icon Laboratoire d'Électronique des Technologies de l'Information
  • 2. ROR icon Institut Néel

Description

This repository contains the dataset to train and test the GeTe Machine Learning Interatomic Potential (MLIP).  The computational details are given in the manuscript.  

Files

Files (131.7 MB)

Name Size Download all
md5:2be48303a4aea2a2459dffb6f6747736
10.9 MB Download
md5:ea5ab795aaab26073a2e72a8299467e0
120.8 MB Download