89 citations · 230 across the 9 of their papers we have counts for
9 papers
interface_master: Python package building CSL and approximate CSL interfaces of any two lattices -- an effective tool for interface engineers
Yaoshu Xie, Kiyou Shibata, Teruyasu Mizoguchi
Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective…
Accurate Prediction of Bonding Properties by A Machine Learning-based Model using Isolated States Before Bonding
Eiki Suzuki, Kiyou Shibata, Teruyasu Mizoguchi
Given the strong dependence of material structure and properties on the length and strength of constituent bonds and the fact that surface adsorption and chemical reactions are ini…
Robotic fabrication of high-quality lamellae for aberration-corrected transmission electron microscopy
Hideyo Tsurusawa, Nobuto Nakanishi, Kayoko Kawano +3
Aberration-corrected scanning transmission electron microscopy (STEM) is widely used for atomic-level imaging of materials. To accelerate the discovery of new materials based on at…
On the equivalence of molecular graph convolution and molecular wave function with poor basis set
Masashi Tsubaki, Teruyasu Mizoguchi
In this study, we demonstrate that the linear combination of atomic orbitals (LCAO), an approximation of quantum physics introduced by Pauling and Lennard-Jones in the 1920s, corre…
Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning
Masashi Tsubaki, Teruyasu Mizoguchi
Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this predict…
Local thickness and composition measurements from scanning convergent-beam electron diffraction of a binary non-crystalline material obtained by a pixelated detector
K. Nakazawa, K. Mitsuishi, K. Shibata +2
We measured the local composition and thickness of SiO2-based glass material from diffraction. By using four dimensional scanning transmission electron microscopy (4D-STEM), we obt…