A simple walkthrough and template for NEB runs on VASP.
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Jan 28, 2022 - Shell
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nudged-elastic-band
Here are 8 public repositories matching this topic...
A script to prepare POSCAR's for NEB calculations with VTST and DiSPy.
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Nov 11, 2020 - Python
A collection of scripts. Mostly computational chemistry.
python-script
computational-chemistry
bash-script
orca-quantum-chemistry
intrinsic-reaction-coordinate
nudged-elastic-band
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May 14, 2024 - Python
NEB technique for HEAs
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Jul 30, 2023 - Python
Examples and utilities for molecular dynamics simulations
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Sep 24, 2024 - C++
Computational Materials Science Toolkit
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Jun 3, 2020 - Python
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
machine-learning
reactions
gpu-computing
kinetics
mep
transition-states
intrinsic-reaction-coordinate
atomic-simulation-environment
nudged-elastic-band
newtonnet
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Aug 1, 2024 - Python
GUI tool to run NEB calculation using ASE and Gaussian16 or XTB binary.
chemistry
tight-binding
gaussian
quantum-chemistry
ase
neb
xtb
atomic-simulation-environment
nudged-elastic-band
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Updated
Sep 7, 2024 - Python
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