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1. singlepoint-energy-batch singlepoint-energy-batch Public

   Smart wrapper scripts to run single-point energy calculations painlessly

   Shell 1

2. paesanilab/MBX paesanilab/MBX Public

   MBX is an energy and force calculator for data-driven many-body simulations.

   C++ 45 35

3. MBX MBX Public

   Forked from paesanilab/MBX

   MBX is an energy and force calculator for many-body models such as the MB-pol model of water.

   C++ 1

4. paesanilab/Data_Repository paesanilab/Data_Repository Public

   Data Repository for the Paesani Lab

   Fortran 10 11