The Neural Network Interatomic Potential (NNIP) for $alpha$-Fe-H binary system
There are 3 folders:
The files of database.tar.gz0, database.tar.gz1,database.tar.gz2 (the 3 tar.gz files should be one file, we have to split it into 3 parts because of the size limitation of github) are the DFT database used for the construction of this NNIP. Details of the database, please refer the paper of Phys. Rev. Mater.:Year, Vol, Pages, .. (doi: )
The NNIP can be reproduced by:
a. setup n2p2 package, please refer: https://compphysvienna.github.io/n2p2/index.html
b. extract and combine the files of database.tar.gz0, database.tar.gz1,database.tar.gz2, by typing:
cat database.tar.gz* | tar -zxv , and
mv database.data input.data (input.data is the name required by n2p2 package)c. using the input.nn file in the POTENTIAL folder and the above input.data file, performing training operation. Details of training, please refer: https://compphysvienna.github.io/n2p2/topics/training.html
The NNIP includes 4 files, input.nn, scaling.data, weights.001.data, and weights.026.data. All these 4 files should be in one folder, and the setting in the LAMMPS input file is:
pair_style nnp dir ~/dir/to/the/POTENTAIL/folder
The interface of n2p2 and LAMMPS code, please refer:
https://compphysvienna.github.io/n2p2/interfaces/if_lammps.html
Deatails of the setting of pair_style, please refer:
https://compphysvienna.github.io/n2p2/interfaces/pair_nnp.html
https://docs.lammps.org/pair_hdnnp.html
pair_style hdnnp 6.5 dir ${pot} showew no showewsum 1000 resetew yes maxew 10000 cflength 1.8897261328 cfenergy 0.0367493254
pair_coeff H Fe
mass 1 1.008
mass 2 55.847
An example for the application of NNIP in LAMMPS code.
NOTE: pair_style part used in this example is the old version!!
MOV.S1.avi and MOV.S2.avi are the movies mentioned in the supplemental materials of paper:
DOI: 10.1103/PhysRevMaterials.5.113606
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