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
Symmetry crystal combinatorial optimization program for crystal prediction.
A simple walkthrough and template for NEB runs on VASP.
calculate madelung potential from VASP CONTCAR file
Codes for automating standard VASP and VASP-related calculations.
VASP structure relaxations bash and gnuplot scripts.
Utility scripts and programs for VASP calculations
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
Some VASP processing and convergence-testing shell scripts.
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
Toolkit for analyzing the output files and generating the input files for VASP density functional theory simulations.
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