Pymatgen Materials Science

Materials science analysis using pymatgen for crystal structures, phase diagrams, electronic structure, and computational materials workflows.

When to Use

• Crystal structure creation, manipulation, and visualization
• Phase diagram construction and thermodynamic stability analysis
• Electronic structure (band structure, DOS) parsing and plotting
• Symmetry analysis and space group determination
• Reading/writing VASP, CIF, POSCAR, and other structure formats

When NOT to Use

• Molecular chemistry or drug design (use rdkit-chemistry)
• Protein or biomolecular structure (use biopython-bio)
• General plotting without materials context (use matplotlib-viz)
• Machine learning on materials data (use dedicated ML frameworks)