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theochem / Selector

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

Jupyter Notebook 22 22 Updated Oct 10, 2024

theochem / ModelHamiltonian

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

Python 26 16 Updated Oct 8, 2024

theochem / AtomDB

An Extended Periodic Table of Neutral and Charged Atomic Species

Jupyter Notebook 16 14 Updated Oct 11, 2024