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1. Cascella-Group-UiO/HyMD Cascella-Group-UiO/HyMD Public

   Massively parallel hybrid particle-field molecular dynamics in Python.

   Python 26 7

2. variational-monte-carlo-fys4411 variational-monte-carlo-fys4411 Public

   Example class structure for use in FYS4411: Quantum mechanical systems at UiO.

   C++ 13 31

3. HartreeFock HartreeFock Public

   A complete Hartree-Fock framework employing Gaussian basis functions written from scratch in C++.

   C++ 4 1

4. TFPotential TFPotential Public

   An artificial neural network framework written to allow training on multi dimensional potential energy surface data set, resulting from ab initio calculations at e.g. the Hartree-Fock level of the…

   Python 1

5. VMC VMC Public

   Variational Monte Carlo solver for atoms and diatomic molecules written from scratch in C++. It is possible to use the output HF basis from github.com/mortele/Hartree-Fock as the Slater determinant…

   C++ 1