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Creating slabs from defined surface of any element and adding adsorbates by using Pymatgen. Output file is in the format for LAMMPS data file.

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TugayGul/WCLDA

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README.md

 
 

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lammpsdata.input

 
 

main.py

main.py

 
 

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Workflow to Create LAMMPS Data Files for Slabs with Adsorbates (WCLDA)

WCLDA is a python script that using LAMMPS and PYMATGEN libraries to create data file for molecular dynamics applications in LAMMPS.

Installation

Download the project, run the main script and follow instructions.

License

MIT

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Creating slabs from defined surface of any element and adding adsorbates by using Pymatgen. Output file is in the format for LAMMPS data file.

Topics

lammps materials-science surfaces slabs pymatgen lammps-data

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