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Top 2 free-energy-calculations open source projects

neutromeratio
Tautomer ratios in solution
✭ 17
Jupyter Notebookpythonfree-energy-calculationstautomer-ratiosneural-net-potentials
calphy
A Python library and command line interface for automated free energy calculations
✭ 28
pythonJupyter Notebookmolecular-dynamicslammpsfree-energyfree-energy-calculationsinteratomic-potentialsthermodynamic-calculations
1-2 of 2 free-energy-calculations projects