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  • System requirements
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Data conversion

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  • From chemical codes to CML
    • ADF
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    • MOPAC
      • input.file
      • optimization
      • geometry
      • energies
      • total.time
      • input.data
      • vibrations
      • header
    • Orca
    • QuantumEspresso
    • Turbomole
    • VASP
  • From CML to HTML5 report
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MOPACΒΆ

  • input.file
  • optimization
    • geometry
    • energies
    • jobcpu
  • geometry
  • energies
  • total.time
  • input.data
  • vibrations
  • header
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