Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
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Updated
Nov 27, 2024 - Python
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intrinsic-reaction-coordinate
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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
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