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1. iodata iodata Public

   Python library for reading, writing, and converting computational chemistry file formats and generating input files.

   Python 137 50

2. chemtools chemtools Public

   A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

   Python 53 23

3. procrustes procrustes Public

   Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

   Python 126 24

4. Selector Selector Public

   Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.

   Jupyter Notebook 25 22

5. grid grid Public

   Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

   Python 69 27

6. horton3 horton3 Public

   HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable fe…

   Jupyter Notebook 5 3