Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
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Updated
May 7, 2024 - Python
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
VASP Integrated Supporting Environment
A simple walkthrough and template for NEB runs on VASP.
Codes for automating standard VASP and VASP-related calculations.
calculate madelung potential from VASP CONTCAR file
Utility scripts and programs for VASP calculations
VASP structure relaxations bash and gnuplot scripts.
An offline crystal library, which includes about tens of thousand structure calculated by VASP.
A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).
Post-processing tool-set for ab-intio calculations using VASP.
The optical properties of 2D materials with the VASP code
Efficiently calculate Raman spectra from first principles calculations.
Some VASP processing and convergence-testing shell scripts.
Toolkit for analyzing the output files and generating the input files for VASP density functional theory simulations.
Finite differences toolbox to compute the magneto-electric tensor
Fortran code that convert xyz-file to POSCAR file for VASP calculation
Code for calculating elastic modulus with VASP
Data analysis for DFT calculations of intercalation into (F/OH)-TiO2
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