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normal-mode-sampling

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Protactinium92 / MLP_simulation_analysis

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Analysis of a Machine Learned Potential throughout 3 key steps

clustering molecular-dynamics qm-mm machine-learned-potential normal-mode-sampling
  • Updated Jul 3, 2025
  • Jupyter Notebook

SebRoLENS / orca-ped-analyzer

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Potential energy distribution (PED), vibrational-mode assignment and VPT2/IR analysis from ORCA Hessian outputs.

python dft python-script python3 computational-chemistry quantum-chemistry avogadro normal-modes vibrational-analysis normal-mode-analysis vibrational-spectroscopy infrared-spectroscopy dft-calculations normal-mode-sampling avogadro2 vpt2 gvpt2 potential-energy-distribution
  • Updated Aug 28, 2026
  • Python

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