CrystalShift: A Versatile Command-Line Tool for Crystallographic Structural Data Analysis, Modification, and Format Conversion Prior to Solid-State DFT Calculations of Organic Crystals

Abstract

CrystalShift is an open-source computational tool tailored for the analysis, transformation, and conversion of crystallographic data, with a particular emphasis on organic crystal structures. It offers a comprehensive suite of features valuable for the computational study of solids: format conversion, crystallographic basis transformation, atomic coordinate editing, and molecular layer analysis. These options are especially valuable for studying the mechanical properties of molecular crystals with potential applications in organic materials science. Written in the C programming language, CrystalShift offers computational efficiency and compatibility with widely used crystallographic formats such as CIF, POSCAR, and XYZ. It provides a command-line interface, enabling seamless integration into research workflows while addressing specific challenges in crystallography, such as handling non-standard file formats and robust error correction. CrystalShift may be applied for both in-depth study of particular crystal structure origins and the high-throughput conversion of crystallographic datasets prior to DFT calculations with periodic boundary conditions using VASP code.

Keywords

• crystal structure converter
• crystallographic basis change
• coordinates editor
• molecular layers
• organic crystals
• molecular crystals