Metadata-Version: 2.1
Name: laegr
Version: 1.0
Summary: Python package to extract graph structure of local atomic environment and build GNN to predict atomic properties (Potential Energy)
Author: Yi Yao, Lin Li
Author-email: yyao26@crimson.ua.edu
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE

Local Atomic Enviroment 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 environment.

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:
