TugayGul / WCLDA

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

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.

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

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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