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Category	Electronic structure (solid state physics)(22) Electronic structure (quantum chemistry)(1) Molecular dynamics(2) Strong correlation/effective models(20) Continuum models(0) Machine learning(7) Quantum computing(1) Others(5)
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Recently Added

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

Dataset for Pressure-Induced Topological Changes in the Fermi Surface of the Two-Dimensional Molecular Conductor: The data repository provides a comprehensive dataset related to the theoretical study of an organic conductor β'-ET2 ICl2 at high pressures up to10 GPa analyzed by x-ray diffraction measurements. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, and downfolding by RESPACK.

Comparison of intermediate-range order in GeO2 glass: molecular dynamics using machine-learning interatomic potential vs. reverse Monte Carlo fitting to experimental data: Training data for neural network potential of amorphous GeO2, as well as resulting molecular dynamics data and structure characterization

C001_dimer_ribbon_AFM: Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/C001_dimer_ribbon_AFM
Update Date：2025-04-25 17:06:57

C001_dimer_chain_AFM: Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/C001_dimer_chain_AFM
Update Date：2025-04-25 17:06:17

ODAT-SE gallery: Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/takeohoshi/odat-se-gallery
Update Date：2025-04-08 18:02:15

PottsBinder: Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/kaityo256/PottsBinder
Update Date：2025-03-12 20:46:44

aging_network_data: Project URL：https://isspns-gitlab.issp.u-tokyo.ac.jp/kaityo256/aging_network_data
Update Date：2025-03-12 12:37:31