Dr. Nabil Khossossi's repositories
Quantum_Espresso_Tutorials
The tutorials below show how to compute the optimizations, electronic band structure and vibrational modes of bulk MoS2 using Quantum Espresso.
VASP-Tools
VASP-Tools is a collection of Python scripts designed to streamline various tasks related to the Vienna Ab initio Simulation Package (VASP). These tools are intended for researchers and engineers who work with VASP for materials science simulations and require efficient and automated post-processing and analysis.
DFT_Python-Tools
Density functional theory: Quantum Espresso & Projected Electronic Band Structure
VASP_OpticalP
The optical properties of 2D materials with the VASP code
Basin_Hopping-QE
Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles
Lithium-Polysulfides
This repository contains the structure of various Lithium polysulfides molecules. The structures are provided in CIF, XSF, POSCAR-(VASP), and Quantum Espresso input formats for compatibility with different computational chemistry and materials science packages
OER-Free-Energy-GPAW
This repository contains a Python script designed to perform Density Functional Theory (DFT) calculations to obtain the Oxygen Evolution Reaction (OER) free energy. The calculations are conducted using GPAW, and ASE (Atomic Simulation Environment) is used for system design.
SACs_HER_2024
Python scripts for Few shot machine learning model to predict HER
VASP-Python-Stress-Tensor-Relaxation
Python script for structure optimization under a specific stress tensor using VASP
Vasp
Tutorials of VASP
VASP_Tutorial
Electronic properties of materials based on the generalized gradient approximation (GGA-PBE) and hybrid exchange–correlation functional (HSE06).