tschijnmo / interpPES

Interpolate between stationary points on the potential energy surface

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interpPES

Interpolate between stationary points on the potential energy surface

This package contains some small and easy utilities for interpolating between stationary points on potential energy surfaces by methods like the Nudged Elastic Band method, based on the Atomic Simulation Environment for the core operations.

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Interpolate between stationary points on the potential energy surface

License:MIT License


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Language:Python 100.0%