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neb
Here are 4 public repositories matching this topic...
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
a simple example to find saddle point by NEB
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Updated
May 24, 2022 - Python
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