Need to streamline your X-ray absorption spectroscopy workflow? This paper introduces ATOMS, a versatile application designed to assist X-ray absorption spectroscopists with crystallographic tasks. ATOMS comprises a set of object-oriented software modules written in Perl, offering functionality for crystallographic calculations and access to databases of absorption coefficients and anomalous scattering factors. The primary function of ATOMS is to generate input data for the FEFF code, facilitating *ab initio* multiple scattering X-ray absorption spectroscopy calculations. Beyond this, ATOMS provides features for absorption coefficient calculations and Diffraction Anomalous Fine-Structure (DAFS) spectra simulations. Its cross-platform compatibility, thanks to Perl, and the availability of command-line, graphical, and web-based interfaces enhance accessibility for users. With active development underway, including a FEFF interface, structure visualization, and additional crystallographic calculations, ATOMS promises to be an invaluable tool. The applications described have potential applications across technology, electrical engineering and physics.
Published in the Journal of Synchrotron Radiation, this paper is directly relevant to the journal's focus on advances in synchrotron science and related instrumentation. The ATOMS software package enhances the capabilities of X-ray absorption spectroscopists, aligning perfectly with the journal's scope. The paper's citations demonstrate the software's utility in materials science and related fields.