Official Resources
- Source Repository: https://github.com/tilde-lab/aiida-crystal-dft
- Documentation: Included in repository
- License: Open source
Overview
aiida-crystal-dft is an AiiDA plugin for the CRYSTAL ab initio code. It enables running CRYSTAL DFT calculations within the AiiDA framework with provenance tracking, input management, and output parsing for periodic and molecular systems.
Scientific domain: AiiDA plugin for CRYSTAL DFT calculations
Target user community: Researchers using CRYSTAL with AiiDA workflow management
Theoretical Methods
- CRYSTAL input generation and management
- Basis set handling
- Output parsing
- AiiDA workflow integration
- Provenance tracking
Capabilities (CRITICAL)
- CRYSTAL calculation submission via AiiDA
- Basis set management
- Output parsing (energies, forces, frequencies)
- Workflow automation
- Provenance tracking
Sources: GitHub repository
Key Strengths
CRYSTAL Integration:
- Gaussian-type basis sets
- Input parameter handling
- Output parsing
- Error recovery
Provenance:
- Full calculation tracking
- Reproducibility
- Data management
Inputs & Outputs
-
Input formats:
- CRYSTAL input parameters
- Basis set data
- Structure data
-
Output data types:
- Parsed CRYSTAL output
- Energies, forces, frequencies
- Provenance graph
Interfaces & Ecosystem
- AiiDA: Workflow framework
- CRYSTAL: DFT code
- Python: Core language
Performance Characteristics
- Speed: Workflow management (fast)
- Accuracy: CRYSTAL-level
- System size: Any
- Automation: Full
Computational Cost
- Plugin: Negligible
- CRYSTAL calculations: Hours (separate)
Limitations & Known Constraints
- CRYSTAL only: No other code support
- AiiDA required: Must have AiiDA
- Basis set files: Need CRYSTAL basis sets
- Limited documentation: Research code
Comparison with Other Codes
- vs aiida-vasp: Different DFT code, same framework
- vs CRYSTAL directly: aiida-crystal-dft adds provenance
- Unique strength: AiiDA plugin for CRYSTAL with Gaussian-type basis set management and provenance tracking
Application Areas
CRYSTAL Workflows:
- Automated CRYSTAL calculations
- High-throughput with CRYSTAL
- Frequency calculations
Mixed-Code:
- CRYSTAL + other codes via AiiDA
- Cross-code validation
Best Practices
Setup:
- Install AiiDA and configure CRYSTAL
- Set up basis set data
- Test with simple calculation
Community and Support
- Open source on GitHub
- Research code
- Limited documentation
Verification & Sources
Primary sources:
- GitHub: https://github.com/tilde-lab/aiida-crystal-dft
Confidence: VERIFIED
Verification status: ✅ VERIFIED
- Source code: ACCESSIBLE (GitHub)
- Specialized strength: AiiDA plugin for CRYSTAL with Gaussian-type basis set management and provenance tracking