GASpy

Official Resources

• Homepage: https://github.com/ulissigroup/GASpy
• Documentation: https://gaspy.readthedocs.io/ (Link broken/Moved)
• Source Repository: https://github.com/ulissigroup/GASpy
• License: MIT License

Overview

GASpy is a Python package for automating the generation of adsorption structures on catalyst surfaces for high-throughput DFT calculations. Developed by the Ulissi Group (CMU), it focuses on finding the lowest energy adsorption sites for arbitrary adsorbates on arbitrary surfaces using heuristic algorithms and VASP.

Scientific domain: Catalysis, high-throughput screening, surface science
Target user community: Catalysis researchers

Capabilities (CRITICAL)

• Structure Generation: Automatically places adsorbates on surfaces.
• Workflow: Manages VASP calculations (relaxation).
• Screening: Designed for high-throughput screening of catalysts (e.g., CO2 reduction, Nitrogen fixation).
• Database: Adds results to a MongoDB database.

Sources: GASpy GitHub, Nat. Catal. 1, 663 (2018)

Inputs & Outputs

• Input formats: Bulk structure, adsorbate molecule, miller indices
• Output data types: Adsorption energies, structures

Interfaces & Ecosystem

• Pymatgen: Structure handling.
• FireWorks: Workflow management.
• VASP: DFT engine.

Workflow and Usage

1. Define bulk and surface (e.g., Cu(111)).
2. Define adsorbate (e.g., CO).
3. GASpy generates initial configurations.
4. Run VASP relaxations.
5. Store lowest energy configuration.

Performance Characteristics

• Automates the "human intuition" part of finding binding sites.
• Scalable to thousands of surfaces.

Application Areas

• Catalyst discovery (HEA, intermetallics).
• Adsorption energy databases.

Community and Support

• Developed by Ulissi Group (CMU/Meta).
• Active research code.

Verification & Sources

Primary sources:

1. GitHub: https://github.com/ulissigroup/GASpy
2. Publication: Z. W. Ulissi et al., Nat. Catal. 1, 663 (2018)

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: MINIMAL
• Source: OPEN (GitHub)
• Development: ACTIVE
• Applications: Adsorption automation