pymatgen
Category: physical-sciences · License: MIT · Version: 1.3 · Includes scripts
Tags: materials science, crystal structures, computational materials, VASP, physics
When to use it
Analyzes, validates, converts, and transforms crystal structures and molecules with pymatgen. It covers CIF/POSCAR/XYZ/JSON conversion, symmetry-tolerance sweeps, local phase diagrams from computed entries, VASP and Q-Chem I/O, band structure and DOS parsing, and bounded Materials Project (mp-api) queries. Use when validating a CIF or checking disorder and oxidation states. Use when assigning space groups and testing symprec sensitivity. Use when converting structure files and checking for representation loss. Use when building a convex hull from total energies. Use when querying Materials Project with explicit fields and limits. Not for general molecular dynamics or non-materials cheminformatics.Example requests
Ask your agent in plain language, for example:- “Can you sanity-check this CIF before I run anything on it?”
- “I have LiFePO4_mp-19017.cif from a collaborator and my VASP relax keeps failing with ‘too close atoms’. I need to convert it to POSCAR for VASP. Will anything get lost in the conversion, and can you do it without overwriting the original?”
- “I computed total energies for Li, Co, O2 and a few LiCoO2 and Li2O polymorphs with the same PBE setup and want to know which phases sit on the hull and how far above it the rest are. How should I do that offline?”
Install
/plugin marketplace add KalarisLabs/research-agent-skills and install the whole physical-sciences category with /plugin install physical-sciences@research-agent-skills.