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becke_multicenter_integration
becke_multicenter_integration PublicNumerical molecular integrals on Becke's multicenter grids
Python 5
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polarization_integrals
polarization_integrals PublicEfficient C++ implementation of the polarization integrals according to Schwerdtfeger et al. Phys. Rev. A 37, 2834-2842
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lewis_structure_finder
lewis_structure_finder PublicLewis structures are determined for a molecule based only on the elements and atom connectivities
Python 1
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NeuralToyNetwork
NeuralToyNetwork Publicneural network for recognizing handwritten digits, toy project
Python
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bagel
bagel PublicForked from qsimulate-open/bagel
Brilliantly Advanced General Electronic-structure Library
C++
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