OQMD

Official Resources

• Homepage: https://oqmd.org/
• Documentation: https://oqmd.org/static/docs/index.html
• Source Repository: https://github.com/wolverton-research-group/qmpy (Software stack)
• License: CC BY 4.0 (Data)

Overview

The Open Quantum Materials Database (OQMD) is a high-throughput database of DFT-calculated thermodynamic and structural properties of materials. It focuses heavily on thermodynamics, phase stability, and the discovery of new stable compounds. It is built using the qmpy software stack.

Scientific domain: Materials database, thermodynamics, phase stability
Target user community: Materials scientists, metallurgists

Capabilities (CRITICAL)

• Database: Contains >1 million materials (calculated + experimental).
• Phase Diagrams: Grand canonical linear programming for constructing convex hulls and phase diagrams.
• Stability: Formation energies and stability analysis (energy above hull).
• Properties: Crystal structure, formation energy, band gap, magnetic moment.
• Software: qmpy (Quantum Materials Python) handles the workflow and analysis.

Sources: OQMD website, JOM 65, 1501 (2013)

Inputs & Outputs

• Input formats: Query via web or API
• Output data types: Structure files, phase diagrams, thermodynamic data

Interfaces & Ecosystem

• VASP: Calculation engine used for the database
• qmpy: The Python framework powering OQMD
• API: REST API for data access

Workflow and Usage

1. Web: Search for "Fe-O" to see the phase diagram and stable compounds.
2. API: Use qmpy or standard HTTP requests to download formation energies.

   import qmpy
   entries = qmpy.Entry.objects.filter(element_set="Fe-O")
   

Performance Characteristics

• Large database focused on ground state thermodynamics
• qmpy automates the VASP workflows

Application Areas

• Discovery of new stable phases
• Battery materials (voltage profiles)
• Alloy design

Community and Support

• Developed by Wolverton Group (Northwestern University)
• Open data policy

Verification & Sources

Primary sources:

1. Homepage: https://oqmd.org/
2. Publication: J. E. Saal et al., JOM 65, 1501 (2013)

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: AVAILABLE
• Source: OPEN (qmpy on GitHub)
• Development: ACTIVE
• Applications: Materials database, thermodynamics