8000 GitHub - yugang-hello/MatPL: Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package under the GNU GPL license, designed to rapidly generate machine learning force fields with accuracy comparable to Ab Initio Molecular Dynamics (AIMD).
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Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package under the GNU GPL license, designed to rapidly generate machine learning force fields with accuracy comparable to Ab Initio Molecular Dynamics (AIMD).

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GPL-3.0 license
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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/

About

Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package under the GNU GPL license, designed to rapidly generate machine learning force fields with accuracy comparable to Ab Initio Molecular Dynamics (AIMD).

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GPL-3.0 license
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  • Fortran 70.0%
  • C++ 16.1%
  • Python 9.6%
  • Cuda 2.7%
  • Makefile 0.7%
  • Shell 0.5%
  • Other 0.4%
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