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newtonnet
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This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.
mongodb fireworks high-throughput-computing transition-states atomic-simulation-environment hessian-matrix quacc sella newtonnet
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Updated
Mar 8, 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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Updated
Aug 1, 2024 - Python
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