7.2 RIPER-Tools: Web-Based Interface

RIPER-Tools (ripertools.turbomole.org) is a web-based graphical interface that significantly simplifies structure preparation, manipulation, and output analysis for riper. This browser-based tool requires no installation and provides comprehensive functionality for both beginners and experienced users.

7.2.1 Key Features

Structure Management

• Direct import from Materials Project and PubChem databases

• Create coord file and input for riper from common file formats (CIF, POSCAR, XYZ, Quantum ESPRESSO)

• Interactive 3D visualization of structures using Py3Dmol

Input Preparation

• Automated \(k\)-point path generation for band structure calculations based on Bravais lattice identification

• Generation of $kpoints snippets for direct inclusion in control files

• RT-TDDFT input file generation with electric field parameters

• Input and coordinate file preparation for DFT-based embedding calculations

Structure Manipulation

• Supercell generation for defect calculations

• Adsorbate placement on surfaces with precise positioning

• Molecular packing into periodic cells

• Structure translation within unit cells

• Cell orthogonalization for non-orthogonal systems (e.g., hBN monolayer)

Output Analysis

• RT-TDDFT absorption spectrum parsing and plotting

• Density of states (DOS) visualization

• Band structure plotting with automatic extraction from riper output

• Electron density cube file operations (addition, subtraction, multiplication, translation, integration, planar averaging)

• Key results extraction (energies at each iteration, structures) from output files

• Visualization of chemical systems from coord files