ESNet

Version: 2025.03.14 Added: 2025-06-20 Published: 2025-06-20 5.43M parameters
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Model overview

Energy predictor: Energy.

Code license
Apache-2.0
Checkpoint license
CC-BY-4.0

Licenses are as declared by the submitter. Training dataset terms are listed separately below.

Model Info

Specifications

Architecture
transformer
Outputs
Energy E
Openness
Open source, open data OSOD

Discovery protocol

Training
relaxed structure to relaxed energy RS2RE
Evaluation
initial structure to energy IS2E

Training Set

MP v2022.10.28: 155k structures from 155k materials · CC-BY-4.0

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Model Authors

  1. Chao Huang  Institute of Computing Technology, Chinese Academy of Science, Beijing  
  2. Chunyan Chen  Ningbo Institute of Artificial Intelligence Industry, Ningbo, China  
  3. Ling Shi  Ningbo Institute of Artificial Intelligence Industry, Ningbo, China  

Trained By

  1. Ling Shi  Ningbo Institute of Artificial Intelligence Industry, Ningbo, China  

description

ESNet is a graph neural network model designed for predicting the energy. The model builds on existing models based on crystal structure graph, to provide an in-depth analysis of how material elemental composition and crystal structure work together to influence material properties.

Hyperparams

Dependencies