2 papers
cond-mat.mtrl-sci2026
Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials
Yizhi Xu, Jordan Dorrell, Katarina Lisac +4
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-t…
cond-mat.mtrl-sci2024
Structure prediction of stable sodium germanides at 0 and 10 GPa
James P. Darby, Angela F. Harper, Joseph R. Nelson +1
In this work we used random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-through…