NabKh
👨🔬 Postdoctoral Researcher at TU Delft 🇳🇱 🧑🏻💻 Ph.D. alumnus from UMI 🇲🇦 & UU 🇸🇪 🔋 Computational chemistry, Quantum physics, Machine learning.
Delft, The Netherlands
Pinned Repositories
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
DFT_Python-Tools
Density functional theory: Quantum Espresso & Projected Electronic Band Structure
Khossossi
Dr. N. Khossossi's academic webpage
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.
Quantum_Espresso_Tutorials
The tutorials below show how to compute the optimizations, electronic band structure and vibrational modes of bulk MoS2 using Quantum Espresso.
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-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.
VASP_OpticalP
The optical properties of 2D materials with the VASP code
NabKh's Repositories
NabKh/Quantum_Espresso_Tutorials
The tutorials below show how to compute the optimizations, electronic band structure and vibrational modes of bulk MoS2 using Quantum Espresso.
NabKh/DFT_Python-Tools
Density functional theory: Quantum Espresso & Projected Electronic Band Structure
NabKh/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.
NabKh/VASP_OpticalP
The optical properties of 2D materials with the VASP code
NabKh/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
NabKh/VASP-Python-Stress-Tensor-Relaxation
Python script for structure optimization under a specific stress tensor using VASP
NabKh/Khossossi
Dr. N. Khossossi's academic webpage
NabKh/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
NabKh/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.
NabKh/SACs_HER_2024
Python scripts for Few shot machine learning model to predict HER
NabKh/Vasp
Tutorials of VASP
NabKh/VASP_Tutorial
Electronic properties of materials based on the generalized gradient approximation (GGA-PBE) and hybrid exchange–correlation functional (HSE06).