ai2-kit

ai2-kit

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

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A toolkit for computational chemistry research, featuring tools to facilitate automated workflows. Includes tools for NMR prediction, dynamic catalysis research, proton transfer analysis, amorphous oxides structure analysis, reweighting, and more. Users can install 'ai2-kit' via pip and explore various domain-specific and general tools for processing system data and filtering structures by model deviation.

README:

ai2-kit

PyPI version PyPI - Downloads PyPI - Python Version

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.
  • Use with oh-my-batch to build your own workflow with shell script.

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
# If you meet ConnectionError, you can try to set the max-workers to a smaller number, e.g
# poetry config installer.max-workers 4
poetry install
poetry run ai2-kit

Manuals

Featuring Tools

  • NMRNet: A toolkit for predict NMR with deep learning network.
  • ai2-cat: A toolkit for dynamic catalysis researching.

Workflows

Domain Specific Tools

General Tools

Notebooks

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.

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