Density-of-states similarity descriptor for unsupervised learning from materials data

التفاصيل البيبلوغرافية
العنوان: Density-of-states similarity descriptor for unsupervised learning from materials data
المؤلفون: Kuban, Martin, Rigamonti, Santiago, Scheidgen, Markus, Draxl, Claudia
سنة النشر: 2022
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of two-dimensional materials with their properties calculated by density-functional theory. Combining our descriptor with a clustering algorithm, we identify groups of materials with similar electronic structure. We characterize these clusters in terms of their crystal structure, their atomic composition, and the respective electronic configurations to rationalize the found (dis)similarities.
نوع الوثيقة: Working Paper
URL الوصول: http://arxiv.org/abs/2201.02187
رقم الأكسشن: edsarx.2201.02187
قاعدة البيانات: arXiv