Welcome to AGAT’s documentation!

If you have any bugs, questions, or suggestions, please do NOT hesitate to click the New issue button.

Github Homepage

Note

Navigate to v1.0.0 for the documentation and source codes to reproduce results and support conclusions of Design High-Entropy Electrocatalyst via Interpretable Deep Graph Attention Learning.

AGAT:

• Introduction
  • Atomic Graph ATtention (AGAT)
  • API documentation
  • Source code
• Installation
  • Install with conda environment
• Quick start
  • Prepare VASP calculations
  • Collect paths of VASP calculations
  • Build database
  • Train AGAT model
  • Application (geometry optimization)
  • Application (high-throughput prediction)

AGAT Tutorial:

• Brief
  • Take a look at the Default parameters
  • Easy usage
  • Customized usage
• More tutorials
  • VASP calculations
  • Build graph
  • Build database
  • Train AGAT model
  • Predict_structural_file
  • Application (structural optimization)
  • Application (high-throughput prediction)

中文手册:

• 中文手册
  • 中文手册持续更新中，您可在GitHub提问或点此添加开发者微信讨论交流：

AGAT API:

• API_Docs
  • default_parameters
  • lib
  • data
  • model
  • app

OTHER:

• Contribution
• Reference
• Frequently asked questions (FAQ)
• Change log
  • main
  • v8.0.0
  • v7.14.0
  • v7.13.4
  • v7.13.3
  • v7.13.2
  • v7.13.1
  • v7.13
  • v7.12.2
  • v7.12.1
  • v7.12
  • v1.0.0

Indices and tables

• Index

• Module Index

• Search Page