brucefan1983 / NEP_CPU

CPU version of NEP
GNU General Public License v3.0
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calorine gpumd machine-learned-potential nep neuroevolution neuroevolution-potential pynep

NEP_CPU

What does this repository contain?

The standalone C++ implementation of NEP

// #define USE_TABLE_FOR_RADIAL_FUNCTIONS

The NEP-LAMMPS interface

Build the NEP-LAMMPS interface

Use the NEP-LAMMPS interface

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