A collaborative Mozilla science project to build a materials science database for calculation results using simulation package VASP
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Updated
Nov 15, 2014 - Python
A collaborative Mozilla science project to build a materials science database for calculation results using simulation package VASP
Simple script that takes charges from a Bader analysis and converts them to effective charges based on the valence electrons in the pseudopotential.
Post-processing scripts for VASP output files, with focus on gnuplot formats
Command Line Tool for quantum chemistry simulation package
Tools for converting from DFT codes into PIF objects
Interatomic potential creating using DFT training data.
T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio
Computational Materials Science Tool Kit
Converts the VASP WAVECAR to UNK files for wannier90.
A script to prepare POSCAR's for NEB calculations with VTST and DiSPy.
Code for calculating elastic modulus with VASP
Scripts to automate common operations with the Vienna Ab-initio Simulation Package.
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