X A N E S N E T

XANESNET is an open-source toolbox for the rapid and automated analysis and prediction of X-ray spectroscopy data. The software is collaboratively developed by the Penfold Group and the Research Software Engineering (RSE) team at Newcastle University.

This documentation provides a guide to interacting with and contributing to XANESNET.

Documentation

• Introduction
  • XANESNET Overview
  • XANESNET features
  • XANESNET development team
  • Publications
  • Citing XANESNET
• Installing XANESNET
  • Download
  • Installation
• Running XANESNET
  • Training a model
  • Experiment Tracking & Logging
  • Prediction
• Input File
  • dataset
  • descriptors
  • model
  • hyperparameters
  • lr_scheduler
  • kfold
  • bootstrap
  • ensemble
• Datasets
  • XANESX
  • Graph
  • E3EEmbed
  • Multihead
  • Transformer
  • EnvEmbed
• Descriptors
  • wACSF
  • MACE
  • RDC
  • pDOS
• Models
  • MLP
  • CNN
  • GNN
  • LSTM
  • Transformer
  • MH-MLP
  • MH-CNN
  • MH-GNN
  • EnvEmbed
  • E3EENet
  • AE-MLP
  • AE-CNN
  • AEGAN-MLP