Python package to extract graph structure of local atomic environment and build GNN to predict atomic properties (Potential Energy)
Project description
Local Atomic Environment Graph Representation (LAEGR).
LAEGR is an open-source Python library for extracting graph structure representation of local atomic environment and building GNN model to predict local/atomic properties.
Install LAGER: pip install laegr
Example folder has the instructions about how to use the LAEGR.
Author: Yi Yao (yyao26@crimson.ua.edu, yyao94@asu.edu), Lin Li.
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