Materials Project Documentation

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Return to materialsproject.org

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Methodology

Molecules Methodology

Overview of methodology for molecules-related calculations and analyses on the Materials Project (MP).

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Last updated 1 year ago

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Calculation Details

Atomic Partial Charges

Atomic Partial Spins

Metal Coordination and Binding

Natural Atomic and Molecular Orbitals

Redox and Electrochemical Properties

Molecular Thermodynamics

Vibrational Properties