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Use for pymatgen core objects and structure manipulation: Element/Specie/Composition, Lattice/Site/Structure/Molecule, oxidation states, structure edits, transformations, and serialization.
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SOC 職業分類に基づく
Structured brainstorming and ideation facilitation using proven creativity techniques. Use when users want to generate ideas, explore solutions, break through creative blocks, or need facilitated ideation sessions. Triggers include requests like 'help me brainstorm,' 'generate ideas for,' 'creative solutions to,' or 'think of alternatives.'
Use when investigating why something happened and need to distinguish correlation from causation, identify root causes vs symptoms, test competing hypotheses, control for confounding variables, or design experiments to validate causal claims. Invoke when debugging systems, analyzing failures, researching health outcomes, evaluating policy impacts, or when user mentions root cause, causal chain, confounding, spurious correlation, or asks "why did this really happen?"
Use when comparing multiple named alternatives across several criteria, need transparent trade-off analysis, making group decisions requiring alignment, choosing between vendors/tools/strategies, stakeholders need to see decision rationale, balancing competing priorities (cost vs quality vs speed), user mentions "which option should we choose", "compare alternatives", "evaluate vendors", "trade-offs", or when decision needs to be defensible and data-driven.
Use when dealing with complex systems that need simplification, identifying bottlenecks or critical failure points, redesigning architecture or processes for better performance, breaking down problems that feel overwhelming, analyzing dependencies to understand ripple effects, user mentions "this is too complex", "where's the bottleneck", "how do we redesign this", "what are the key components", or when optimization requires understanding how parts interact.
Use when optimizing multi-factor systems with limited experimental budget, screening many variables to find the vital few, discovering interactions between parameters, mapping response surfaces for peak performance, validating robustness to noise factors, or when users mention factorial designs, A/B/n testing, parameter tuning, process optimization, or experimental efficiency.
Use when you have validated symmetry groups and need to design neural network architecture that respects those symmetries. Invoke when user mentions equivariant layers, G-CNN, e3nn, steerable networks, building symmetry into model, or needs architecture recommendations for specific symmetry groups. Provides architecture patterns and implementation guidance.
| name | pymatgen-core |
| description | Use for pymatgen core objects and structure manipulation: Element/Specie/Composition, Lattice/Site/Structure/Molecule, oxidation states, structure edits, transformations, and serialization. |
| metadata | {"short-description":"pymatgen core structures"} |
Pymatgen core provides the fundamental objects for representing chemistry, lattices, sites, and structures. Use it to build, edit, and serialize structures and molecules before moving into specialized analysis or IO modules.
Ensure pymatgen is installed in your Python environment:
pip install pymatgen
# or
conda install -c conda-forge pymatgen
Example usage pattern:
from pymatgen.core import Structure, Lattice, Element
# your code here
Structure/Molecule objectsStructure/IStructure for periodic systemsMolecule/IMolecule for non-periodic systemsElement, Specie, Composition, and oxidation statesas_dict() / from_dict() serializationStructure, Molecule, or Composition).as_dict() or export via .to().Executable examples in the scripts/ directory:
2013-01-01-Basic_functionality.py - Basic structure, lattice, and composition operations.2013-01-01-Ordering_Disordered_Structures.py - Ordering disordered structures and site occupancy handling.Detailed reference material (load as needed):
references/modules.md - Core objects and usage patternsreferences/docs/usage.md - Local usage overviewreferences/docs/pymatgen.core.md - API details