GitHub - shihao-code/FeH-NNP: Highly efficient and transferable interatomic potentials for α-iron and α-iron/hydrogen binary systems using deep neural networks

shihao-code / FeH-NNP Public

Notifications You must be signed in to change notification settings
Fork 0
Star 0

Highly efficient and transferable interatomic potentials for α-iron and α-iron/hydrogen binary systems using deep neural networks

0 stars 0 forks Branches Tags Activity

Star

Notifications

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
README		README

Repository files navigation

Highly efficient and transferable interatomic potentials for α-iron and α-iron/hydrogen binary systems using deep neural networks

Go to https://github.com/shihao-code/FeH-NNP/tags to download all files

Nov21.2023

There are 3 folders:

<Input_file_of_construction>

01data_deepmd_xs_06x.zip: input training database of DeepMD-kit V2.1.5.
Uncompress (unzip) firstly before using it.
input.json: input parameter files of DeepMD-kit V2.1.5

<NNP_file>

FeH.pb: NNP file.

<Lammps_input_files>

0run: the script file to run LAMMPS
rlx_FeH.in: input file of LAMMPS (structure relaxation)
BCC-Fe.lmp: structure file of LAMMPS (BCC-iron)

The NNP can be used like:

pair_style deepmd FeH.pb
pair_coeff * *