A Web-Based User Interface for Efficient Construction and Editing of Slab Models for First-Principles Solid-State Calculations

Preparing slab models and large supercells for first-principles surface calculations often requires tedious manual editing of atomic coordinates. We developed browser-based tools that provide synchronized coordinate-table editing and interactive 3D visualization (Mol*) for two structure models. The tools implement (i) surface transfer, which copies an optimized surface region from a thin slab to a thicker slab while preserving Cartesian coordinates, (ii) composite-supercell construction based on a user-defined tiling pattern of pre-optimized blocks, and (iii) a Python-based calculator of partial zero-point energies and vibrational enthalpies. The backend is implemented in Python using ASE and pymatgen, and the frontend is built with TypeScript/React.