Category: Others

Analysis software that determines 2D material structures from quantum-beam diffraction data (predecessor of ODAT-SE)

• Determine structures of surfaces and 2D materials from diffraction data

Optimization and inverse-problem framework for experimental data analysis (formerly 2DMAT)

• Determine structures from experimental data such as total-reflection high-energy positron diffraction
• Solve inverse problems with Bayesian optimization, replica exchange and other methods

Adaptor library for LEED data analysis that uses SATLEED as a direct-problem solver of ODAT-SE

• Determine surface atomic positions from LEED I-V curves

Adaptor library for using the TRHEPD/RHEED simulator sim-trhepd-rheed as a direct-problem solver in ODAT-SE

• Determine surface atomic positions from total-reflection high-energy positron diffraction (TRHEPD) data

Adaptor for using the surface X-ray diffraction (SXRD) code sxrdcalc as a direct-problem solver in ODAT-SE

• Determine surface structures from surface X-ray diffraction data

Adaptor library for PTRF-XAFS spectrum analysis that uses FEFF as a direct-problem solver of ODAT-SE

• Analyze surface structures from polarization-dependent total-reflection fluorescence XAFS (PTRF-XAFS) spectra

Job-execution support tool for high-throughput calculations on supercomputers (part of HTP-tools)

• Run many calculations together on a supercomputer

Simulator for total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED)

• Calculate TRHEPD/RHEED rocking curves from atomic positions

Package for calculating collective Thomson scattering (CTS) spectral density functions for plasma diagnostics

• Calculate CTS spectra of electron plasma waves and ion acoustic waves
• Diagnose plasmas by fitting experimental CTS spectra

[Template] Skeleton for writing direct-problem solver modules for ODAT-SE

ASE-based molecular modeling toolkit that determines molecular orientations by Voronoi cell optimization and exports QE, VASP and CIF structure files

• Build supercells containing molecules and prepare input structures for first-principles calculations

3D drawing tool for molecules and crystals based on PyVista and Qt.

Fast and general ADMM (alternating direction method of multipliers) solver

• Solve optimization problems with ADMM

Linear-equation solver library based on the shifted Krylov subspace method (dynamical Green's functions)

• Compute dynamical Green's functions at many frequencies efficiently

Shared helper modules for ODAT-SE based AkaiKKR workflows

• Manipulate AkaiKKR input files and run MPI-parallel jobs from ODAT-SE with shared utilities

Software for calculations and analysis related to surface X-ray diffraction

• Calculate X-ray diffraction intensities from a surface layer and Patterson maps
• Fit a model structure to experimental data by least-squares fitting or simulated annealing

Tools for compressed sensing, including samples for a JPSJ review

• Try compressed-sensing methods such as LASSO

Collection of shell scripts for installing open-source computational materials science software and tools

• Install computational materials science applications on supercomputers or local machines in one go

AI プログラミング入門

ISSP Data Repository catalog (temporary preview site, built from k-yoshimi/repo-catalog)