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

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ai2-kit

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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:

# for users who just use most common features
pip install ai2-kit

# for users who want to use all features
pip install ai2-kit[all]

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 on Linux/MacOS or .\ai2-kit.ps1 on Windows.

Manuals

Featuring Tools

  • ai2-cat: A toolkit for dynamic catalysis researching.

Workflows

Domain Specific Tools

General Tools

Notebooks

Miscellaneous

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.