Inspect, standardize, and build models
pymatgen
Also known as Python Materials Genomics.
Python data structures and analysis modules for materials representations, transformations, interfaces, phase diagrams, and related post-processing.
- Access
- Open
- Interfaces
- Python
- Tags
- library
- Entry points reviewed
Official entry points
- pymatgendocs
- Documentationdocs
- Source repositorysource
Where in the research workflow
- Obtain a Material Structure
- Build or Modify a Computational Model
- Compositional Phase Stability and Convex Hulls
- Defect Formation Energies and Charge States
- Surface Energy and Work Function
- Adsorption Energies
- Interface and Heterostructure Energetics
- Analyze and Compare Results
Reviewed practical pages
- Apply Structure Transformations with pymatgenWrite and reopen a parent CIF and separate supercell, deformed, and substituted children while preserving which operations change representation and which change the physical model.
- Construct Defect and Interface Candidates without Overclaiming ThemInspect parent structures, rebuild one unrelaxed Silicon one-site-deletion candidate and one imposed-common-cell graphene/h-BN bilayer, reopen their exported files, and keep defect-site and interface-registry limits explicit.
What to verify
Check current official documentation, access terms, release compatibility, input semantics, and the evidence needed for the specific research claim.
A resource identity, reachable link, successful program run, or plausible figure does not by itself establish numerical convergence, scientific validity, or suitability for a material.