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1. theochem/chemtools theochem/chemtools Public

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

   Python 49 22

2. theochem/procrustes theochem/procrustes Public

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

   Python 117 23

3. theochem/AtomDB theochem/AtomDB Public

   An Extended Periodic Table of Neutral and Charged Atomic Species

   Jupyter Notebook 24 16

4. theochem/matrix-permanent theochem/matrix-permanent Public

   Evaluates the permanent of a (possibly rectangular) matrix

   C++ 6 2

5. theochem/PyCI theochem/PyCI Public

   A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

   C++ 19 12