Development of a graphical user interface for visualizing solid-state crystal parameters from XRD data and the Cramer-Cohen algorithm for sustainable material management

¹ Computer Science Study Program, School of Data Science, Mathematics, and Informatics, IPB University
² Department of Physics, Faculty of Mathematics and Natural Science, IPB University
³ Center for Transdisciplinary and Sustainability Science, IPB University

^* Corresponding author: karlisa@apps.ipb.ac.id

Abstract

Accurate characterization of crystalline materials is critical for advancing low-carbon energy systems, pollution remediation, and sustainable infrastructure—applications where structural precision directly impacts environmental and economic sustainability. This study introduces a Python-based GUI tool that streamlines lattice parameter calculations by integrating the Cramer-Cohen algorithm, which applies Bragg’s law and crystallographic geometry to transform complex analyses into an efficient workflow. The interface enables users to select five crystal systems (cubic, tetragonal, hexagonal, orthorhombic, monoclinic), input X-ray diffraction angles (2θ) and Miller indices (khl), and automatically compute lattice parameters. Three-dimensional visualizations enhance interpretability of results, while open-source accessibility ensures broad applicability. Validated against reference data, the tool achieves errors ranging from 0.03% to 2.88%. By bridging advanced material characterization with sustainable development goals, this GUI democratizes crystallographic analysis for interdisciplinary teams, empowering researchers in energy harvesting, catalysis, and eco-friendly material design. Its computational efficiency and user-centric design support transdisciplinary innovation, reinforcing the role of accessible tools in accelerating sustainable technologies.