All Git Users → theochem

3 open source projects by theochem

[ Open user page on Github ]

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

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python optimization gpa procrustes optimization-algorithms quadratic-assignment-problem matrix-transformations generalized-procrustes-analysis procrustes-analysis orthogonal-procrustes-problem symmetric-procrustes-problem rotational-procrustes-problem generalized-procrustes-problem permutation-procrustes-problem softassign-method molecular-alignment chemical-structure-similarity

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

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python conceptual-dft population-analysis atoms-in-molecules molecular-orbital-theory density-matrices kinetic-energy-density

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

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1-3 of 3 user projects