Our xtb GUI is now integrated with the Jmol program for molecular visualization. This makes preparing and running calculations with the xtb program even easier.
xtb is a computational tool used for semiempirical quantum-mechanical and classical calculations on molecular and periodic structures. It primarily utilizes the extended tight binding method and features a force field with an ultra-wide coverage of the periodic system of elements.
A year ago, we introduced an online xtb calculator at [ Ссылка ]. It is the first and only online GUI that allows you to perform calculations with xtb directly from a web browser without the need to install or maintain anything.
Recently, we introduced a desktop GUI to make working with xtb even more accessible. A paper about GUIs for xtb from atomistica.online has just been accepted for publication in the “Molecular Simulation” journal.
If you are performing xtb calculations via our xtb GUI or if you use tools of the atomistica.online it is mandatory to cite our papers about atomistica.online:
Stevan Armaković and Sanja J. Armaković
ATOMISTICA.ONLINE – WEB APPLICATION FOR GENERATING INPUT FILES FOR ORCA MOLECULAR MODELING PACKAGE MADE WITH THE ANVIL PLATFORM
Molecular Simulation, 49 (1) (2023), 117 – 123, DOI: [ Ссылка ]
Stevan Armaković and Sanja J. Armaković
ONLINE AND DESKTOP GRAPHICAL USER INTERFACES FOR XTB PROGRAM FROM ATOMISTICA.ONLINE PLATFORM
Molecular Simulation, Accepted (2024), DOI: [ Ссылка ]
If you are using xtb program, please check the official websites of Prof. Stefan Grimme’s group to learn how to properly cite program and methods developed for xtb:
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