The AFLOW Library of Crystallographic Prototypes: Part 5

2026/08/01 by Nicholas H. Anderson, Michael J. Mehl, Hagen Eckert +3
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf

43 pages, 2 figures

arxiv created 2026/08/01 · arxiv updated 2026/08/04

Abstract

The AFLOW library of crystallographic prototypes has been updated to incorporate an additional 344 entries, which now reaches 2,127 prototypes. ICSD and CCDC numbers have been added to the website alongside improvements to the user interface. New tutorials covering the basics of crystallography in the context of materials science have also been added. Lastly, we covered the current known applications of AFLOW prototype labels and materials data across research software.

Citations

• A framework to evaluate machine learning crystal stability predictions
• WyckoffDiff -- A Generative Diffusion Model for Crystal Symmetry
• AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes
• The AFLOW Library of Crystallographic Prototypes: Part 2
• The FAIR Guiding Principles for scientific data management and stewardship
• The AFLOW Standard for High-Throughput Materials Science Calculations
• Max von Laue and the discovery of X‐ray diffraction in 1912