
ai2-kit
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Stars: 58

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:
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.
- Use with oh-my-batch to build your own workflow with shell script.
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
- NMRNet: A toolkit for predict NMR with deep learning network.
- ai2-cat: A toolkit for dynamic catalysis researching.
-
Tips: useful tips for using
ai2-kit
- ASE Toolkit: commands to process trajectory files with ASE
- DPData Toolkit: commands to process system data with dpdata
- Model Deviation Toolkit: a toolkit to filter structures by model deviation
This project is inspired by and built upon the following projects:
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