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GitHub topics: intrinsic-reaction-coordinate

eljost/pysisyphus

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

Language: Python - Size: 43.4 MB - Last synced at: 21 days ago - Pushed at: about 1 month ago - Stars: 109 - Forks: 36

schneiderfelipe/scripts

A collection of scripts. Mostly computational chemistry.

Language: Python - Size: 50.8 KB - Last synced at: 29 days ago - Pushed at: 12 months ago - Stars: 8 - Forks: 0

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: Python - Size: 17.4 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0

Related Keywords
intrinsic-reaction-coordinate 3 transition-states 2 nudged-elastic-band 2 reactions 1 newtonnet 1 mep 1 machine-learning 1 kinetics 1 gpu-computing 1 atomic-simulation-environment 1 python-script 1 orca-quantum-chemistry 1 computational-chemistry 1 bash-script 1 quantum-chemistry 1 optimization 1 excited-states 1