Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
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Feb 11, 2026 - Python
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intrinsic-reaction-coordinate
Here are 4 public repositories matching this topic...
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
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
Optimize transition state structure down imaginary frequency in the style of IRC but without the total reaction coordinate, this will only run opt on the structure moving along the imaginary frequency
script cheminformatics computational-chemistry compchem shell-script gaussian16 intrinsic-reaction-coordinate transition-state cheminformatics-and-compchem
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Jan 27, 2026 - Shell
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