What problem does it solve? Computational materials science requires manipulating crystal structures across dozens of file formats, assessing thermodynamic stability, and analyzing electronic structure data, all of which involve complex library APIs and multi-step workflows that are error-prone when done manually. ## Core Features & Use Cases - Structure Handling and Conversion: Read, create, and convert crystal structures across 100+ formats (CIF, POSCAR, XYZ) with automatic format detection, symmetry analysis, and coordination environment analysis. - Phase Diagrams and Stability: Build phase diagrams from Materials Project data, compute energy above hull, and determine decomposition products for any composition. - Electronic Structure and Surfaces: Analyze band structures and DOS from VASP outputs, generate slabs and adsorption sites, and construct Wulff shapes. - Use Case: A researcher screening Li-Fe-O cathode candidates queries the Materials Project for stable phases, generates a phase diagram, and produces VASP input files for the most promising structures in one workflow. ## Quick Start Ask the agent to analyze the crystal structure in your POSCAR file, including its space group, density, and coordination environments.
