Python package to extract graph structure of local atomic environment and build GNN to predict atomic properties (Potential Energy)
Project description
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:
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
laegr-1.0.tar.gz
(9.2 kB
view hashes)
Built Distribution
laegr-1.0-py3-none-any.whl
(11.8 kB
view hashes)
