quacc

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kumaranu / ts-workflow-examples

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This respository contains workflows to calculate transition state other relevant properties using QuAcc library.

mace geodesic ase transition-states ircs quacc sella newtonnet

Updated Apr 22, 2025
Python

kumaranu / quacc_tests

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This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.

mongodb fireworks high-throughput-computing transition-states atomic-simulation-environment hessian-matrix quacc sella newtonnet

Updated Mar 8, 2024
Python

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