odatse-aenet Manual

Contents

• Introduction
  • What is odatse-aenet
  • Developers
  • License
  • Citation
• Installation
  • Requirements
  • Installing ODAT-SE
  • Installing AENET
  • Installing Quantum ESPRESSO
  • Installing odatse-aenet
  • Verification
• AENET Solver
  • Overview
  • How the Solver Works
  • Input Files
  • How to Run
• Tutorial: AENET Training Pipeline
  • Workflow Overview
  • Step 1: Structure Generation
  • Step 2: Training Data Creation
  • Step 3: Fingerprint Generation
  • Step 4: Neural Network Training
  • Step 5: Prediction and Validation
• Tutorial: Grid Search with AENET + mapper
  • Prerequisites
  • File Structure
  • Description of input.toml
  • Template File
  • How to Run
  • Output
  • Results
• Tutorial: Minimization with AENET + minsearch
  • Prerequisites
  • File Structure
  • Description of input.toml
  • Template File
  • How to Run
  • Output
  • Results
• Acknowledgements
• Contact
  • Bug Reports
  • Other Inquiries