Welcome to the Materials Project wiki.
In this wiki, we have collected all the write-ups and manuals for the Materials Project. You will find in here a discussion of all the theoretical methodology and computational infrastructure that form the backbone of the project. We make every effort to keep this information as possible, and as our project evolves, we will update these materials constantly.
If you would like to become a contributor to this wiki, please send an email to [email protected]
Database Release Notes
Methodology and Calculation Accuracy
- Molecules Explorer - Search for data on molecular compounds
- Materials Explorer - Search through the database of calculated data
- Battery Explorer - Search the Materials Project database for Li-ion battery materials
- Crystal Toolkit - Generate new crystals by substituting or removing species.
- Structure Predictor - Predict crystal structures
- Phase Diagram - Compute thermodynamic phase equilibria
- Pourbaix App - Compute aqueous stability
- Reaction Calculator - Estimate solid-state reaction enthalpies from DFT calculations
- Interface Reactions - Compute the interface reactions between two solids
- Nanoporous Materials Explorer - Search through the database of calculated data of nanoporous materials
- Target Solubility Tool - Link reaction potential and molecular weight to target solubility for (non-)aqueous redox flow battery cost
- Redox Flow Battery (RFB) Dashboard - Link redox potential, molecular weight, and solubility to (non-)aqueous redox flow battery cost
- X-Ray Absorption Spectra Matcher - Plot computed x-ray absorption spectra. Upload your spectrum and automatically find matches.
See also the materials_django github wiki.
- Developer's Area - Resources for developers
- The Materials API - A RESTful API for accessing Materials Project data.