[Published online Journal of Computer Chemistry, Japan Vol.25, 19-21, by J-STAGE]
<Title:> A Web-Based User Interface for Efficient Construction and Editing of Slab Models for First-Principles Solid-State Calculations
<Author(s):> Akifumi SEKIHARA, Hidenobu SHIROISHI
<Corresponding author E-Mill:> h-shiroishi(at)tokyo-ct.ac.jp
<Abstract:> 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.
<Keywords:> Keywords slab model, first-principles calculation, browser-based UI, surface transfer, composite supercell, Quantum ESPRESSO
<URL:> https://www.jstage.jst.go.jp/article/jccj/25/1/25_2026-0006/_article/-char/ja/
<Title:> A Web-Based User Interface for Efficient Construction and Editing of Slab Models for First-Principles Solid-State Calculations
<Author(s):> Akifumi SEKIHARA, Hidenobu SHIROISHI
<Corresponding author E-Mill:> h-shiroishi(at)tokyo-ct.ac.jp
<Abstract:> 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.
<Keywords:> Keywords slab model, first-principles calculation, browser-based UI, surface transfer, composite supercell, Quantum ESPRESSO
<URL:> https://www.jstage.jst.go.jp/article/jccj/25/1/25_2026-0006/_article/-char/ja/
