Thanks @mkhorton. Also figured it might be good for me to summarize some of the literature I’m aware of related to crystal structure distance metrics and matching:
(1)
Hicks, D.; Toher, C.; Ford, D. C.; Rose, F.; Santo, C. D.; Levy, O.; Mehl, M. J.; Curtarolo, S. AFLOW-XtalFinder: A Reliable Choice to Identify Crystalline Prototypes. npj Comput Mater 2021, 7 (1), 30. AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes | npj Computational Materials.
(2)
Pan, H.; Ganose, A. M.; Horton, M.; Aykol, M.; Persson, K. A.; Zimmermann, N. E. R.; Jain, A. Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures. Inorg. Chem. 2021, 60 (3), 1590–1603. https://doi.org/10.1021/acs.inorgchem.0c02996.
(3)
Thomas, J. C.; Natarajan, A. R.; Van der Ven, A. Comparing Crystal Structures with Symmetry and Geometry. npj Comput Mater 2021, 7 (1), 164. Comparing crystal structures with symmetry and geometry | npj Computational Materials.
(4)
Takemura, S.; Takeda, T.; Nakanishi, T.; Koyama, Y.; Ikeno, H.; Hirosaki, N. Dissimilarity Measure of Local Structure in Inorganic Crystals Using Wasserstein Distance to Search for Novel Phosphors. Science and Technology of Advanced Materials 2021, 22 (1), 185–193. https://doi.org/10.1080/14686996.2021.1899555.
(5)
Zhang, R.; Seth, S.; Cumby, J. Grouped Representation of Interatomic Distances as a Similarity Measure for Crystal Structures; preprint; Chemistry, 2022. Grouped representation of interatomic distances as a similarity measure for crystal structures | Materials Chemistry | ChemRxiv | Cambridge Open Engage.
(6)
Therrien, F.; Graf, P.; Stevanović, V. Matching Crystal Structures Atom-to-Atom. J. Chem. Phys. 2020, 152 (7), 074106. Cookie Absent.
(7)
Veremyev, A.; Liyanage, L.; Fornari, M.; Boginski, V.; Curtarolo, S.; Butenko, S.; Buongiorno Nardelli, M. Networks of Materials: Construction and Structural Analysis. AIChE J 2021, 67 (3). https://doi.org/10.1002/aic.17051.
(8)
Ganose, A. M.; Jain, A. Robocrystallographer: Automated Crystal Structure Text Descriptions and Analysis. MRS Communications 2019, 9 (3), 874–881. https://doi.org/10.1557/mrc.2019.94.
(9)
Jang, J.; Gu, G. H.; Noh, J.; Kim, J.; Jung, Y. Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning. J. Am. Chem. Soc. 2020, 142 (44), 18836–18843. https://doi.org/10.1021/jacs.0c07384.