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1. nequip-C-fortran-interface nequip-C-fortran-interface Public

   Fortran - C/C++ interface for nequip

   Fortran 1

2. cp2k cp2k Public

   Forked from cp2k/cp2k

   Quantum chemistry and solid state physics software package

   Fortran 1 1

3. nequip nequip Public

   Forked from mir-group/nequip

   NequIP is a code for building E(3)-equivariant interatomic potentials

   Jupyter Notebook 1 1

4. osmotic_transport_scaling_laws osmotic_transport_scaling_laws Public

   Workflow for the calculation of osmotic transport coefficients from enhanced sampling simulations

   Jupyter Notebook 2

5. dilkins/gromacs-cosmo dilkins/gromacs-cosmo Public

   COSMO version of gromacs

   C