104 citations · 184 across the 12 of their papers we have counts for
12 papers
Conserved quantities and ensemble measure for Martyna--Tobias--Klein barostats with restricted cell degrees of freedom
Kohei Shinohara
We derive the conserved energy-like quantity and ensemble measure for Martyna--Tobias--Klein (MTK) barostats in which only a restricted subset of the cell degrees of freedom are ac…
Matlantis-PFP v8: Universal Machine Learning Interatomic Potential with Better Experimental Agreements via r2SCAN Functional
Chikashi Shinagawa, So Takamoto, Daiki Shintani +7
Universal Machine Learning Interatomic Potentials (uMLIPs) enable atomistic simulations and high-throughput screening at scales far beyond those accessible with density functional…
Systematic Magnetic Structure Generation Based on Oriented Spin Space Groups: Formulation, Applications, and High-Throughput First-Principles Calculations
Takuya Nomoto, Kohei Shinohara, Hikaru Watanabe +1
We propose a framework for generating magnetic structures, inspired by the concept of oriented spin space groups (SSGs): magnetic structures are first generated as totally symmetri…
Symmetry-aware Conditional Generation of Crystal Structures Using Diffusion Models
Takanori Ishii, Kaoru Hisama, Kohei Shinohara
The application of generative models in crystal structure prediction (CSP) has gained significant attention. Conditional generation--particularly the generation of crystal structur…
Efficient Crystal Structure Prediction Using Universal Neural Network Potential with Diversity Preservation in Genetic Algorithms
Takuya Shibayama, Hideaki Imamura, Katsuhiko Nishimra +4
Crystal structure prediction (CSP) is crucial for identifying stable crystal structures in given systems and is a prerequisite for computational atomistic simulations. Recent advan…
Layer group classification of two-dimensional materials
Jingheng Fu, Mikael Kuisma, Ask Hjorth Larsen +3
The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films,…
Algorithm for spin symmetry operation search
Kohei Shinohara, Atsushi Togo, Hikaru Watanabe +3
A spin space group provides a suitable way to fully exploit the symmetry of a spin arrangement with a negligible spin-orbit coupling. There has been a growing interest in applying…
Symmetry analysis with spin crystallographic groups: Disentangling effects free of spin-orbit coupling in emergent electromagnetism
Hikaru Watanabe, Kohei Shinohara, Takuya Nomoto +2
Recent studies identified spin-order-driven phenomena such as spin-charge interconversion without relying on the relativistic spin-orbit interaction. Those physical properties can…
Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure
Kohei Shinohara, Atsushi Togo, Isao Tanaka
A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been deve…
Finding well-optimized special quasirandom structures with decision diagram
Kohei Shinohara, Atsuto Seko, Takashi Horiyama +1
The advanced data structure of the zero-suppressed binary decision diagram (ZDD) enables us to efficiently enumerate nonequivalent substitutional structures. Not only can the ZDD s…
Derivative structure enumeration using binary decision diagram
Kohei Shinohara, Atsuto Seko, Takashi Horiyama +3
A derivative structure is a nonequivalent substitutional atomic configuration derived from a given primitive cell. The enumeration of derivative structures plays an essential role…
: a software library for crystal symmetry search
Atsushi Togo, Kohei Shinohara, Isao Tanaka
A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify spa…