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.

• 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.

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.

• Proton Transfer Analysis Toolkit
• CLL MLP Training Workflow
• FEP MLP Training Workflow

• Checkpoint Mechanism
• ASE Toolkit
• Tips

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.