自动力场优化。
forcebalance的Python项目详细描述
ForceBalance (https://simtk.org/home/forcebalance) is a library that provides tools for automated optimization of force fields and empirical potentials.
The philosophy of this program is to present force field optimization in a unified and easily extensible framework. Since there are many different ways in theoretical chemistry to compute the potential energy of a collection of atoms, and similarly many types of reference data to fit these potentials to, we do our best to provide an infrastructure which allows a user or a contributor to fit any type of potential to any type of reference data.
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