Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
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Nov 17, 2024 - Python
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transition-states
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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
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Mar 8, 2024 - Python
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
machine-learning
reactions
gpu-computing
kinetics
mep
transition-states
intrinsic-reaction-coordinate
atomic-simulation-environment
nudged-elastic-band
newtonnet
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Aug 1, 2024 - Python
A program to perform transition state and geometry optimization calculations
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Feb 22, 2024 - Python
Simple lexer and and an SLR(1) parser
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Updated
Dec 15, 2021 - Java
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