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1. theochem/ModelHamiltonian theochem/ModelHamiltonian Public

   Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

   Python 27 17

2. theochem/Selector theochem/Selector Public

   Python library of algorithms for selecting diverse subsets of data for machine-learning.

   Jupyter Notebook 22 22

3. QC-Edu/IntroQM QC-Edu/IntroQM Public

   Introduction to Quantum Mechanics for Chemists

   HTML 30 4

4. theochem/PyCI theochem/PyCI Public

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

   C++ 16 9