#
quacc
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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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