Materials Project Documentation

Return to materialsproject.org

Introduction
Frequently Asked Questions (FAQ)
- Glossary of Terms
Changes and Updates
- Database Versions
- Website Changelog
Documentation Credit
Community
Services
- MPContribs
Methodology
Apps
Downloading Data
Uploading Data
- Contribute Data
Data Production
- Data Workflows
- Data Builders

Powered by GitBook

On this page

Was this helpful?

Methodology

Molecules Methodology

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

PreviousAlloys NextOverview

Last updated 1 year ago

Was this helpful?

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