ai²-kit

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Please be advised that ai2-kit is still under heavy development and you should expect things to change often. We encourage people to play and explore with ai2-kit, and stay tuned with us for more features to come.

Feature Highlights

• Collection of tools to facilitate the development of automated workflows for computational chemistry research.

• Utilities to execute and manage jobs in local or remote HPC job scheduler.

• Utilities to simplified automated workflows development with reusable components.

Installation

You can use the following command to install ai2-kit:

pip install ai2-kit  

ai2-kit --help

If you want to run ai2-kit from source, you can run the following commands in the project folder:

pip install poetry
poetry install

./ai2-kit --help

Note that instead of running global ai2-kit command, you should run ./ai2-kit to run the command from source.

Manuals

• User Guide
  • Featuring Tools
  • Workflows
  • Domain Specific Tools
  • Build-in Functionalities
  • Miscellaneous
  • 中文文档
  • References
• Notebooks
  • ai2-cat Usage
• Example
  • Close-Loop Learning MLP Training
• API Reference
  • ai2_kit package

Acknowledgement

This project is inspired by and built upon the following projects:

• dpgen: A concurrent learning platform for the generation of reliable deep learning based potential energy models.

• ase: Atomic Simulation Environment.