GitHub topics: sella
kumaranu/ts-workflow-examples
This respository contains workflows to calculate transition state other relevant properties using QuAcc library.
Language: Python - Size: 12.4 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 5 - Forks: 1
QuantumMisaka/ATST-Tools
Advanced ASE Transition State Tools for ABACUS and Deep-Potential
Language: Python - Size: 118 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 26 - Forks: 11
kumaranu/quacc_tests
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.
Language: Python - Size: 385 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0