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1. smee smee Public

   Differentiably evaluate energies using SMIRNOFF force fields

   Python 17 6

2. descent descent Public

   Optimize classical force field parameters against reference data

   Python 8 4

3. nagl nagl Public

   A playground for applying graph convolutional networks to molecules.

   Python 8 7

4. absolv absolv Public

   Absolute solvation free energy calculations with OpenFF and OpenMM

   Python 22 3