AiiDA (Automated Infrastructure and Database for Ab-initio Design) - Python framework for managing and preserving computational workflows and data. Use when managing computational materials science workflows, tracking calculation provenance, automating DFT/MD simulations, or building reproducible research pipelines. Supports plugins for VASP, Quantum ESPRESSO, CP2K, and many other codes.
EnglishEncode/decode crystal structures to/from PNG images. Use when applying image-based ML models (GANs, diffusion models) to crystal structure prediction or generation.
English
AGENT SKILLS ATLASExplore the listed skills and choose the workflows that fit your task.
Claude Code
Codex
Cursor
GitHub Copilot
Gemini CLISupported by the Atlas install prompt. Skill-specific requirements vary.
Pack stats
What’s included
Aiida
AiiDA (Automated Infrastructure and Database for Ab-initio Design) - Python framework for managing and preserving computational workflows and data. Use when managing computational materials science workflows, tracking calculation provenance, automating DFT/MD simulations, or building reproducible research pipelines. Supports plugins for VASP, Quantum ESPRESSO, CP2K, and many other codes.
Xtal2png
Encode/decode crystal structures to/from PNG images. Use when applying image-based ML models (GANs, diffusion models) to crystal structure prediction or generation.
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