A script to prepare POSCAR's for NEB calculations with VTST and DiSPy.
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Updated
Nov 11, 2020 - Python
A script to prepare POSCAR's for NEB calculations with VTST and DiSPy.
A collection of scripts. Mostly computational chemistry.
NEB technique for HEAs
Computational Materials Science Toolkit
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
GUI tool to run NEB calculation using ASE and Gaussian16 or XTB binary.
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