Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and ML/AI.
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Updated
Oct 21, 2024 - Python
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and ML/AI.
Utility scripts and programs for VASP calculations
Friendly Plot Phonon with Phonopy
A web app to help create POSCAR and INCAR files for VASP
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
Codes for automating standard VASP and VASP-related calculations.
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).
Calculate determined track direction of s, p or d (include atoms without spin ) band centers from VASP DOSCAR files using python 3.Bug fixed of d-band-center.py ref 'https://github.com/hitarth64/d-band-center'
VASP Integrated Supporting Environment
calculate madelung potential from VASP CONTCAR file
scripts for simplifiing the usual work with results of VASP calculations
VASP structure relaxations bash and gnuplot scripts.
Post-processing tool-set for ab-intio calculations using VASP.
Fortran code that convert xyz-file to POSCAR file for VASP calculation
A simple walkthrough and template for NEB runs on VASP.
Finite differences toolbox to compute the magneto-electric tensor
Toolkit for analyzing the output files and generating the input files for VASP density functional theory simulations.
Some VASP processing and convergence-testing shell scripts.
An offline crystal library, which includes about tens of thousand structure calculated by VASP.
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