interstitial_site_identification
https://github.com/zacharyzhang99/interstitial_site_identification
Science Score: 31.0%
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✓codemeta.json file
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○Scientific vocabulary similarity
Low similarity (6.9%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: ZacharyZhang99
- License: mit
- Language: Python
- Default Branch: main
- Size: 10.1 MB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
interstitialsiteidentification
Copyright © 2025 Zuoyong (Zachary) Zhang. This repository provides Python scripts designed for identifying interstitial sites in alloy systems.
Requirements:
LAMMPS with the Python package installed Python 3.x or later
Input Files:
M.txt: Represents the metal element of the solvent (e.g., Al, Ni, Mg, Cu, etc.). This file contains four columns: atom ID, x-coordinate, y-coordinate, and z-coordinate.
Potential file: Required for defining interactions in the system.
in.min: A LAMMPS script used for screening interstitial sites.
M.data: A LAMMPS data file. Please follow the format provided in the examples.
Compiling LAMMPS with Python:
Create a build folder within your lammps-xxxxxx directory. Compile LAMMPS using the following CMake command:
cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake -DCMAKECCOMPILER=/usr/bin/mpicc -D BUILDSHAREDLIBS=yes -D LAMMPSMACHINE=mpi -DCMAKECXXCOMPILER=/usr/bin/mpicxx -DPKGPYTHON=yes -D DOWNLOADKIM=yes -D PKGKIM=on -D LAMMPSEXCEPTIONS=yes -D PKGMANYBODY=yes ../cmake
make
make install-python
Owner
- Name: Zachary Zhang
- Login: ZacharyZhang99
- Kind: user
- Repositories: 1
- Profile: https://github.com/ZacharyZhang99
Citation (citation)
We’d be grateful if you could cite the following paper when using this interstitial site identification tool: Z. Zhang, C. Deng, Grain boundary interstitial segregation in substitutional binary alloys, Acta Materialia, 291 (2025) 121019. https://doi.org/10.1016/j.actamat.2025.121019.
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