Graphical User Interfaces  (GUI) for atomistic calculations

The scientific suite of Atomistica also offers useful desktop GUI applications that eliminate command-line complexity in atomistic modeling. Designed for accessibility and speed, these tools serve both beginners and experts looking to streamline their xTB and ORCA workflows.

All desktop tools are freely available for academic and educational use via https://atomistica.online.

xTB Desktop GUI

A user-friendly interface for advanced semiempirical modeling

Built on the fast-growing family of GFNn-xTB methods developed by Prof. Stefan Grimme, this standalone GUI allows users to access nearly the full range of capabilities in the xTB program — from geometry optimizations to full molecular dynamics (MD) simulations.

Highlights:

• No command-line usage required

• Supports GFN0, GFN1, GFN2, and GFN-FF methods

• Interactive setup of single-point, optimization, frequency, and MD tasks

• Full control of SCC, optimization, property calculations, and file generation

• Real-time job monitoring with live output stream

• Integrated resource tracking (CPU, disk usage)

• Dynamic, context-aware input system with custom command support

• Designed for teaching, research, and batch modeling