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molecular-optimization

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AB-physics / Energy-Optimization-of-Molecular-Structures

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"This repository contains codes, input files, output data, and analyses related to the energy optimization of molecular structures using software such as Gaussian, Orca, PELE, and OPTIM."

python open-source chemistry physics molecular-dynamics density-functional-theory gaussian computational-chemistry scientific-computing quantum-chemistry data-analysis orca optimization-tools molecular-modeling pele chemical-physics energy-optimization molecular-optimization
  • Updated Jan 4, 2025
  • Python

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