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 Recently Added

Monte Carlo database on quantum spin models
Collection of Monte Carlo simulation results on quantum spin models. Currently includes S=1/2 and S=1 antiferromagnetic Heisenberg model in 1 and 2 dimensions.
Moller Gallery
Moller is a program to support high-throughput computations, provided as a part of the HTP-tools package. The use of machine learning for predicting material properties and designing substances, known as materials informatics, has gained considerable attention in recent years. The accuracy of machine learning depends heavily on the preparation of appropriate training data. Therefore, the development of tools and environments for the rapid generation of training data is expected to contribute significantly to the advancement of research in materials informatics.
Moller generates batch job scripts for supercomputers and clusters, allowing parallel execution of programs under a series of computational conditions, such as parameter parallelism. This repository provides sample inputs and outputs that illustrate the use of Moller.
Data set for Noise reduction of coherent diffraction image data using deep learning method
Single-shot imaging with femtosecond X-ray lasers is a powerful measurement technique that can achieve both high spatial and temporal resolution. However, its accuracy has been severely limited by the difficulty of applying conventional background processing. In this data repository, sample codes, training dataset and learned model for deep learning method which was used to validate noise reduction techniques are provided.
Electronic band structure change with structural transition of buckled Au<sub>2</sub>X monolayers induced by strain
This study investigates the structural transitions of η ↔ θ and the changes in electronic band structures of Au2X (X=S, Se, Te, Si, Ge) and Au4SSe induced by strain.
This database provides the input files and the results of the DFT calculations by OpenMX.
Dataset for Ab initio study of TMTTF$_2$PF$_6$ under pressure: implications to the unified phase diagram
This data repository provides a comprehensive dataset related to the theoretical study of TMTTF$_2$PF$_6$ crystal structures at high pressures (0-8 GPa) analyzed by single crystal X-ray diffraction and diamond anvil cells. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, calculating Fermi surface and irreducible susceptibilities by H-wave,and many-variable variational Monte Carlo calculation by mVMC.
Dataset for Ab initio study of an organic conductor (DMET-TTF)$_2$AuBr$_2$
The data repository provides a comprehensive dataset related to the theoretical study of an organic conductor (DMET-TTF)$_2$AuBr$_2$ at high pressures (0-7.61 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.
Dataset for Compensated ferrimagnets with colossal spin splitting in organic compounds
This dataset is associated with a study on exotic collinear antiferromagnets focusing on altermagnetism and compensated ferrimagnets that exhibit unique spin splittings in their electronic band structures. Altermagnets show anisotropic spin splitting, while compensated ferrimagnets have isotropic spin splitting. This research proposes the realization of such ferrimagnets in a new organic compound, (EDO-TTF-I)$_2$ClO$_4$, based on $ab$ $initio$ calculations. This repository includes the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and the many-variable variational Monte Carlo method by mVMC.

 DB update

Monte Carlo database on quantum spin models
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/kawashima/monte-carlo-database-on-quantum-spin-models
Update Date:2024-06-20 13:37:40
moller-gallery
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/htp-tools-dev/moller-gallery
Update Date:2024-06-10 16:27:30
buckled-Au2X
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/buckled-Au2X
Update Date:2024-06-05 17:32:26
edottf
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/edottf
Update Date:2024-05-02 09:32:37
hphi-paper2023
Project URL:https://isspns-gitlab.issp.u-tokyo.ac.jp/hphi-dev/hphi-paper2023
Update Date:2024-05-01 10:12:44