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1. Quantum_Espresso_Tutorials Quantum_Espresso_Tutorials Public

   The tutorials below show how to compute the optimizations, electronic band structure and vibrational modes of bulk MoS2 using Quantum Espresso.

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3. VASP_OpticalP VASP_OpticalP Public

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   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 w…

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5. IonHopper IonHopper Public

   A Python framework implementing Basin Hopping Monte Carlo algorithm coupled with VASP for studying ion insertion in materials.

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6. Basin_Hopping-QE Basin_Hopping-QE Public

   Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles

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