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Machine Learning Force Field

Introduction:

PWMLFF is an open source software under GNU GPL license. It aims at generating force fields with accuracy comparable to Ab Initio Molecular Dynamics (AIMD). It is compatible with AIMD data in either PWmat or VASP format.

Manual

A complete user manual can be found here: http://doc.lonxun.com/PWMLFF/

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  • Fortran 77.5%
  • Python 19.0%
  • C++ 1.6%
  • Makefile 0.8%
  • Shell 0.4%
  • Cuda 0.3%
  • Other 0.4%