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Mitigating proton trapping in cubic perovskite oxides via ScO6 octahedral networks

Molecular dynamics trajectory for proton diffusion in heavily Sc-doped BaSnO3, the force field used for the simulation, and training data for the machine-learning force field.

ODAT-SE gallery

Open Data Analysis Tool for Science and Engineering (ODAT-SE) is a framework for applying a search algorithm to a direct problem solver to find the optimal solution. It has been developed by the name 2DMAT, and since version 3.0, it is organized as an open platform for data analysis by modularizing direct problem solvers and search algorithms.
This repository is a collection of examples for ODAT-SE.

Atomic Observation on Diamond (001) Surfaces with Near-Contact Atomic Force Microscopy

Density-functional-theory calculations revealed that the formation of tilted Si–C bonds between scanning Si probes and diamond (001) surfaces, coupled with the reordering of surface C–C dimers, are critical factors for achieving atomic resolution.
The mechanism of high-resolution AFM imaging was elucidated by force spectroscopy combined with first-principles calculations.
This database provides the input files and the results of the DFT calculations by OpenMX.

Dimer ribbon structures on diamond (001) surfaces revealed with atomic force microscopy

Density-functional-theory calculations revealed that the diamond (001) surfaces and observed specific structures, where odd numbers of dimers form ribbonlike configurations. The mechanism of high-resolution AFM imaging was elucidated by force spectroscopy combined with first-principles calculations. Our findings provide a crucial foundation for optimizing the film growth process of diamond surfaces.
This database provides the input files and the results of the DFT calculations by OpenMX.

Simulation data of the aging process in a network

Aging behavior of the scale free network with various parameters. This repository contains all the raw data related to the following paper.

"Structural Changes and Percolation Transition in Networks after Aging Processes", R. Sekikawa and H. Watanabe

Multi-impurity method for the bond-weighted tensor renormalization group

We propose a multi-impurity method for the bond-weighted tensor renormalization group (BWTRG) to compute the higher-order moment of physical quantities in a two-dimensional system. The replacement of the bond weight with an impurity matrix in a bond-weighted triad tensor network represents a physical quantity such as the magnetization and the energy. We demonstrate that the accuracy of the proposed method is much higher than the conventional tensor renormalization group for the Ising model and the five-state Potts model. Furthermore, we perform the finite-size scaling analysis and observe that the dimensionless quantity characterizing the structure of the fixed point tensor satisfies the same scaling relation in the critical region as the Binder parameter. The estimated critical temperature dependence on the bond dimension indicates that the exponent relating the correlation length to the bond dimension varies continuously with respect to the BWTRG hyperparameter. We find that BWTRG with the optimal hyperparameter is more efficient in terms of computational time than alternative approaches based on the matrix product state in estimating the critical temperature.

Spatiotemporal pattern formation of membranes induced by surface molecular binding/unbinding

The data of meshless membrane simulations for spatiotemporal patterns of membranes induced by molecular binding/unbinding to both membrane surfaces

u-spectrum

Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/Shibauchi_lab/u-spectrum
Update Date：2025-06-27 17:42:36

perovskite_proton

Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/skasamatsu/perovskite_proton
Update Date：2025-06-09 14:56:08

RCP_Analysis_for_Material_Surfaces

Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/RCP_Analysis_for_Material_Surfaces
Update Date：2025-05-29 16:28:27

C001_dimer_ribbon_AFM

Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/C001_dimer_ribbon_AFM
Update Date：2025-05-26 16:03:43

C001_dimer_chain_AFM

Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/C001_dimer_chain_AFM
Update Date：2025-05-26 16:02:57