Convert and analyze crystal structures for computational materials science workflows.
npx skills add https://github.com/jasrajtulsi/GRAD-SCOPE --skill pymatgen-jasrajtulsi
Please help me install this Agent Skill. Skill: pymatgen Source: https://github.com/jasrajtulsi/GRAD-SCOPE/tree/main/.claude/skills/pymatgen Command: npx skills add https://github.com/jasrajtulsi/GRAD-SCOPE --skill pymatgen-jasrajtulsi
This Skill helps computational materials scientists convert, inspect, analyze, and compare crystal structures while connecting those structures to phase stability, electronic properties, surfaces, and database-backed materials workflows.
Use the pymatgen skill to analyze the attached structure file, summarize its composition and symmetry, and report any phase-diagram or Materials Project insights relevant to its chemical system.
High-intent search queries and answers about installing and using this skill.
You can convert CIF files to POSCAR format by loading the structure and applying transformation workflows. The Skill detects file formats automatically and supports CIF, POSCAR, XYZ, PDB, JSON, and YAML conversions.
Analyzing crystal structures with pymatgen involves loading the structure file to extract composition, lattice parameters, space group information, coordination environments, and distance matrices for geometric characterization.
Yes, you can query Materials Project data and build phase diagrams using mp-api integration. This requires API-key authenticated database access to retrieve structures, inspect stability, and gather electronic-property data.
Yes, accessing Materials Project workflows and electronic structure data requires API-key authenticated database access. You need both pymatgen and mp-api dependencies installed to query and retrieve materials data.
Preparing VASP workflows involves converting your input structure to POSCAR format, analyzing its symmetry and neighbors, and generating the necessary structure files for electronic-structure calculation codes.
rubenslivAnalyzes and manipulates crystal structures and materials data via pymatgen core classes and common file formats.
dralkhAnalyze crystal structures and materials data using pymatgen.
SologaAnalyze crystal structures and generate phase diagrams with pymatgen.
jimmc414Analyzes crystal structures and computes thermodynamic phase diagrams using pymatgen and Materials Project data.
