`autocatpath`

Reaction-pathway explorer for catalyst surfaces with ML interatomic potentials: reaction networks, NEB barriers, and cross-model uncertainty.

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pypi.org

Latest Release
0.7.0
3 months ago

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8

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Keywords
ASE MLIP NEB adsorption catalysis computational-chemistry machine-learning-potential reaction-network surface-chemistry transition-state ase machine-learning-potentials mlip neb

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