The VASPKIT team is actively developing an innovative and practical software tool called ATOMKIT. Our long-term goal is to transform ATOMKIT into a powerful and versatile crystal structure modeling software toolkit that can run across different platforms to meet various research needs. ATOMKIT integrates crystal structure manipulation, modeling, format conversion, and visualization capabilities, while also providing support for exporting various common material simulation software structure file formats.

ATOMKIT software aims to provide researchers and engineers with a comprehensive tool for convenient handling of crystal structure data and performing various simulations and analyses. Here are the key features of ATOMKIT software:

  • Crystal structure manipulation: ATOMKIT software offers a powerful set of tools for manipulating crystal structures. Users can perform operations such as rotation, translation, scaling to adjust or edit the crystal structure as needed.

  • Modeling capabilities: ATOMKIT includes a range of modeling tools to assist users in creating crystal structures. Users can quickly generate crystal structures using input data such as atomic coordinates and unit cell parameters, and further edit and modify them as required.

  • Format conversion: ATOMKIT software supports the conversion of structure file formats required by various common material simulation software. Whether it is converting from one software format to another or transforming experimental data into a format acceptable by simulation software, ATOMKIT provides convenient functionality.

  • Visualization: ATOMKIT offers powerful visualization capabilities that allow users to intuitively observe and analyze crystal structures. Users can customize display styles, add labels, draw unit cells, and more to better understand the crystal structure and its characteristics (furture feature).

By integrating these features, ATOMKIT software aims to provide a comprehensive and user-friendly tool to meet the needs of researchers and engineers in crystal structure processing and material simulation. Whether it is material design, performance prediction, or analysis of experimental data, ATOMKIT will serve as a powerful assistant tool.

Download: The compiled version of ATOMKIT can be obtained from the latest release page on sourceforge. ATOMKIT and its sister software VASPKIT have very similar usage methods, allowing for seamless switching between them.

The logo of ATOMKIT and a workflow diagram showcasing its features have been implemented and are presented below, providing an intuitive representation of the software’s advantages.

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