Theochem

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1. iodata iodata Public

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

   Python 170 58

2. chemtools chemtools Public

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

   Python 60 24

3. procrustes procrustes Public

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

   Python 136 26

4. grid grid Public

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

   Python 101 42

5. gbasis gbasis Public

   Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

   Jupyter Notebook 91 46

6. Selector Selector Public

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

   Jupyter Notebook 42 27