nudged-elastic-band
Here are 9 public repositories matching this topic...
A simple walkthrough and template for NEB runs on VASP.
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Jan 28, 2022 - Shell
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.
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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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Jun 11, 2025 - C++
Molecular dynamics project built to study c-Si/a-SiOx:H interfaces in TOPCon solar cells, includes sample creation, analysis, and a pipeline used to create >50,000 NEB calculations.
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Apr 30, 2025 - Python
Computational Materials Science Toolkit
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Jun 3, 2020 - Python
GUI tool to run NEB calculation using ASE and Gaussian16 or XTB binary.
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Sep 7, 2024 - Python
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
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Aug 1, 2024 - Python
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