This folder contains the necessary files for the modified versions of the MLIP package and the LAMMPS-MLIP interface.
Modifications were made in ./mlip-2-master/src/external/interface/interface.cpp and ./interface-lammps-mlip-2-master/LAMMPS/USER-MLIP/pair_MLIP.h, with changes marked in the respective files.
The installation process is the same as the original version, and installation instructions can be found in the respective folders.
In the test folder, you can find the necessary files for testing the modified scripts and corresposding results.
When using this code, please cite the following references:
- I. S. Novikov, K. Gubaev, E. V. Podryabinkin and A. V. Shapeev, The MLIP package: moment tensor potentials with MPI and active learning, Mach. Learn.: Sci. Technol. 2, 025002 (2021).
- W. Zhou, N. Liang, X. Wu, S. Xiong, Z. Fan, and B. Song, Insight into the effect of force error on the thermal conductivity from machine-learned potentials, Mat. Today Phys. 50, 101638 (2025).
For more details on the original version of the MLIP package, please refer to: https://gitlab.com/ashapeev/mlip-2
For more details on the original version of the LAMMPS-MLIP interface, please refer to: https://gitlab.com/ashapeev/interface-lammps-mlip-2