Python package to extract graph structure of local atomic environment and build GNN to predict atomic properties (Potential Energy)
Readme
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.
Relevant works:
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Python package to extract graph structure of local atomic environment and build GNN to predict atomic properties (Potential Energy)
We found that laegr demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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