intrinsic-reaction-coordinate

There are 3 repositories under intrinsic-reaction-coordinate topic.

  • eljost/pysisyphus

    Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

    Language:Python1011015636

  • schneiderfelipe/scripts

    A collection of scripts. Mostly computational chemistry.

    Language:Python8100

  • kumaranu/mep_tests

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

    Language:Python1210