From the 1 of 4 linked papers with an AI index.
4 papers
Tiling decomposition multiplicity predicts stability of GaN(0001) surface reconstructions
Tetsuji Kuboyama, Akira Kusaba, Karol Kawka +1
The paper shows that the stability of GaN(0001) surface reconstructions can be predicted by counting how many rhombus tilings correspond to each adatom configuration, allowing exha…
PyAPX: Python toolkit for atomic configuration pattern exploration
Akira Kusaba, Tetsuji Kuboyama, Karol Kawka +2
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction,…
Hilbert Forest in the SISAP 2025 Indexing Challenge
Yasunobu Imamura, Takeshi Shinohara, Naoya Higuchi +2
We report our participation in the SISAP 2025 Indexing Challenge using a novel indexing technique called the Hilbert forest. The method is based on the fast Hilbert sort algorithm,…
Exploration of stable atomic configurations in graphene-like BCN systems by Bayesian optimization
Taichi Hara, Akira Kusaba, Yoshihiro Kangawa +4
h-BCN is an intriguing material system where the bandgap varies considerably depending on the atomic configuration, even at a fixed composition. Exploring stable atomic configurati…