GitHub / 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.
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PURL: pkg:github/kumaranu/mep_tests
Stars: 0
Forks: 0
Open issues: 0
License: bsd-3-clause
Language: Python
Size: 17.4 MB
Dependencies parsed at: Pending
Created at: over 1 year ago
Updated at: about 1 year ago
Pushed at: about 1 year ago
Last synced at: about 1 year ago
Topics: atomic-simulation-environment, gpu-computing, intrinsic-reaction-coordinate, kinetics, machine-learning, mep, newtonnet, nudged-elastic-band, reactions, transition-states