pymatgen-db

Official Resources

• Homepage: https://materialsproject.github.io/pymatgen-db/
• Documentation: https://materialsproject.github.io/pymatgen-db/
• Source Repository: https://github.com/materialsproject/pymatgen-db
• License: Modified BSD License

Overview

pymatgen-db is a tool for managing MongoDB databases of materials data. It works with Pymatgen to parse calculation results (from VASP, Q-Chem, etc.) and insert them into a database with a structured schema. It allows for powerful querying of materials properties using a Python API or CLI.

Scientific domain: Database management, materials informatics
Target user community: Users of FireWorks/Atomate, researchers managing their own data

Capabilities (CRITICAL)

• Insertion: Automates insertion of VASP/Q-Chem outputs into MongoDB.
• Querying: Rich query language for filtering by chemistry, properties, and metadata.
• CLI: Command-line interface (mgdb) for quick database interactions.
• Schema: Defines the standard map of JSON keys for calculation data.

Sources: pymatgen-db documentation

Inputs & Outputs

• Input formats: Calculation directories, JSON files
• Output data types: MongoDB documents

Interfaces & Ecosystem

• MongoDB: Required backend
• Pymatgen: Core dependency
• Atomate: Uses pymatgen-db logic for database interactions

Workflow and Usage

1. Configure db.json.
2. Insert calculation: mgdb insert .
3. Query: mgdb query --criteria '{"elements": {"$all": ["Li", "O"]}}' --props energy

Performance Characteristics

• Efficient management of JSON documents
• Scalable with MongoDB

Application Areas

• Personal research databases
• Group-level data sharing
• Data backend for high-throughput studies

Community and Support

• Developed by Materials Project
• Active GitHub repository

Verification & Sources

Primary sources:

1. GitHub: https://github.com/materialsproject/pymatgen-db

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: AVAILABLE
• Source: OPEN (GitHub)
• Development: ACTIVE
• Applications: Materials database management