Materials Project Documentation
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  • Introduction
  • Frequently Asked Questions (FAQ)
    • Glossary of Terms
  • Changes and Updates
    • Database Versions
    • Website Changelog
  • Documentation Credit
  • Community
    • Getting Help
    • Getting Involved
      • Contributor Guide
      • Potential Collaborators
      • MP Community Software Ecosystem
    • Community Resources
    • Code of Conduct
  • Services
    • MPContribs
  • Methodology
    • Materials Methodology
      • Overview
      • Calculation Details
        • GGA/GGA+U Calculations
          • Parameters and Convergence
          • Hubbard U Values
          • Pseudo-potentials
        • r2SCAN Calculations
          • Parameters and Convergence
          • Pseudopotentials
      • Thermodynamic Stability
        • Energy Corrections
          • Anion and GGA/GGA+U Mixing
          • GGA/GGA+U/r2SCAN Mixing
        • Phase Diagrams (PDs)
        • Chemical Potential Diagrams (CPDs)
        • Finite Temperature Estimation
      • Electronic Structure
      • Phonon Dispersion
      • Diffraction Patterns
      • Aqueous Stability (Pourbaix)
      • Magnetic Properties
      • Elastic Constants
      • Piezoelectric Constants
      • Dielectric Constants
      • Equations of State (EOS)
      • X-ray Absorption Spectra (XAS)
      • Surface Energies
      • Grain Boundaries
      • Charge Density
      • Suggested Substrates
      • Related Materials
      • Optical absorption spectra
      • Alloys
    • Molecules Methodology
      • Overview
      • Calculation Details
      • Atomic Partial Charges
      • Atomic Partial Spins
      • Bonding
      • Metal Coordination and Binding
      • Natural Atomic and Molecular Orbitals
      • Redox and Electrochemical Properties
      • Molecular Thermodynamics
      • Vibrational Properties
      • Legacy Data
    • MOF Methodology
      • Calculation Parameters
        • DFT Parameters
        • Density Functionals
        • Pseudopotentials
        • DFT Workflow
  • Apps
    • Explore and Search Apps
      • Materials Explorer
        • Tutorial
      • Molecules Explorer
        • Tutorial
        • Legacy Data
      • Battery Explorer
        • Background
        • Tutorial
      • Synthesis Explorer
        • Background
        • Tutorial
      • Catalysis Explorer
        • Tutorial
      • MOF Explorer
        • Downloading the Data
        • Structure Details
          • QMOF IDs
          • Structure Sources
          • Finding MOFs by Common Name
          • Structural Fidelity
        • Property Definitions
          • SMILES, MOFid, and MOFkey
          • Pore Geometry
          • Topology
          • Electronic Structure
          • Population Analyses and Bond Orders
          • Symmetry
        • Version History
        • How to Cite
    • Analysis Apps
      • Phase Diagram
        • Background
        • Tutorials
        • FAQ
      • Pourbaix Diagram
        • Background
        • Tutorial
        • FAQ
      • Crystal Toolkit
        • Background
        • Tutorial
        • FAQ
      • Reaction Calculator
      • Interface Reactions
    • Characterization Apps
      • X-ray Absorption Spectra (XAS)
    • Explore Contributed Data
  • Downloading Data
    • How do I download the Materials Project database?
    • Using the API
      • Getting Started
      • Querying Data
      • Tips for Large Downloads
      • Examples
      • Advanced Usage
    • Differences between new and legacy API
    • Query and Download Contributed Data
    • AWS OpenData
  • Uploading Data
    • Contribute Data
  • Data Production
    • Data Workflows
    • Data Builders
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Introduction

Welcome to the Materials Project.

NextFrequently Asked Questions (FAQ)

Last updated 4 months ago

Was this helpful?

This is public documentation for the (MP). The Materials Project is a decade-long effort from the Department of Energy to pre-compute properties of "materials" and make this data publicly available, with the intent of accelerating the process of materials discovery. In this context, a material can mean either an inorganic crystal (like silicon), or a molecule (like ethylene). Possible applications are vast, but might include better batteries, solar energy, water splitting, optoelectronics, catalysts and more (see for a list of publications).

If you notice an error or omission, please let us know at . The Materials Project documentation is a living document and always a work in progress. If you find any errors or opportunities for improvement in these docs, please use the "Edit on Github" button in the right sidebar to suggest changes for us to review. Thank you!

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