SPINNER

SPINNER(Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)

If you use SPINNER, please cite this paper: S. Kang et al. Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials (arXiv:2107.02594).

Here we describe minimal instructions for running SPINNER. If you want more information such as tuning parameters, please visit our online manual.

Requirement

• LAMMPS 29Oct2020 or later
• randSpg

Install

1. LAMMPS

  cd src
  make mpi
  make mode=shlib mpi

2. randSpg

  mkdir build
  cd build
  cmake ..
  make -j3

3. CMakeLists.txt

SET ( LMP_PATH /path/to/lammps )
SET ( RANDSPG_PATH /path/to/randspg )