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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
-
Updated
Aug 1, 2024 - Python
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