A Python package for extracting structural features from point cloud and image data using the mathematical framework of persistent homology. In the field of materials science, it is used to characterize structural differences between liquids and glasses, as well as for dimensionality reduction of microscope images. It is also useful for obtaining structural descriptors for machine learning.
A software package for calculating lattice thermal conductivity based on phonon information obtained from first-principles calculations, including four-phonon scattering processes. It extends ShengBTE to account for four-phonon interactions that become dominant at high temperatures. The program enables quantitative analysis of the competition between three- and four-phonon interactions as well as temperature dependence, allowing for more accurate evaluation of thermal transport properties.
Fitting data to a scaling law of critical phenomena, we automatically estimate critical point and indices. Since Bayesian method is flexible, we can use all data in a critical region.
The fragment molecular orbital (FMO) method can efficiently do quantum-mechanical calculations of large molecular systems by splitting the whole system into small fragments. The FMO program is distributed within quantum-chemical program suite GAMESS-US. FMO can provide various information regarding the structure and function of biopolymers, such as the interaction between a protein and a ligand.
Debian Live Linux System that contains OS, editors, materials science application software, visualization tools, etc. An environment needed to perform materials science simulations is provided as a one package. By booting up on VirtualBox virtual machine, one can start simulations, such as the first-principles calculation, molecular dynamics, quantum chemical calculation, lattice model calculation, etc, immediately.
An open-source application for analysis and visualization of two- and three-dimensional data. The function of this application can be used not only by interactive operation with three-dimensional display, but also by batch processing. This application supports various environments such as Windows, Mac, and Linux from a desktop PC to a supercomputer performing large scale parallel computation.
A set of routines for real-symmetric dense eigenproblems in supercomputers or massively parallel machines. Both of standard and general eigenproblems are supported. A fast computation is achieved by optimal hybrid solvers among eigenproblem libraries of ELPA, EigenExa and ScaLAPACK. The package includes a mini-appli that can be used in a benchmark test.
An application for prediction of stable and metastable structures from a chemical composition. This application applies particle swarm optimization to predict material structures from results of the first-principles calculation by external packages (VASP, CASTEP, Quantum Espresso, GULP, SIESTA, CP2k). It has been applied to predict not only three-dimensional crystal structures, but also those of clusters and surfaces.
This application can produce input files of various applications for density functional theory (DFT) calculations via user-friendly parameter adjustment using three-dimensional computer graphics (3DCG) and graphical user interfaces (GUI). Input-file conversion between different applications is also possible.
A set of python modules for modeling atomic structures, running simulations, and visualizing results. These modules provide interfaces for various application of first-principles calculation, classical molecular dynamics, and quantum chemical calculation through GUI, command line, or python scripts. The source code is available under the LGPL.