GPL-3.0 License
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DEPRECATED and UNSUPPORTED. gridcount is an analysis tool for Gromacs that creates 3D (number) de...
Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
general GTO integrals for quantum chemistry
A deep learning package for many-body potential energy representation and molecular dynamics
Integrated Singular Value Decomposition (iSVD)