SUMMARY.md

Table of contents

• 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