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This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.

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BSD-3-Clause license
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kumaranu/mep_tests

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src
 
 
tests
tests
 
 
.codecov.yml
.codecov.yml
 
 
.deepsource.toml
.deepsource.toml
 
 
.gitignore
.gitignore
 
 
.pre-commit-config.yaml
.pre-commit-config.yaml
 
 
.sourcery.yaml
.sourcery.yaml
 
 
CHANGELOG.md
CHANGELOG.md
 
 
CODE_OF_CONDUCT.md
CODE_OF_CONDUCT.md
 
 
LICENSE.md
LICENSE.md
 
 
MANIFEST.in
MANIFEST.in
 
 
README.md
README.md
 
 
mkdocs.yml
mkdocs.yml
 
 
pyproject.toml
pyproject.toml
 
 

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mep_tests

A simple-to-use resource for generating open-source Python packages.

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This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.

Topics

machine-learning reactions gpu-computing kinetics mep transition-states intrinsic-reaction-coordinate atomic-simulation-environment nudged-elastic-band newtonnet

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License

BSD-3-Clause license

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