A library collection for numerical calculation of interacting quantum systems. Modern programming techniques are used in this library to implement common tasks for solving quantum impurity problems in dynamic mean-field theory in a simple and efficient way. It is written in C++ and Python, and includes tutorials using Jupyter Notebook.
aenet is software for atomic interaction potentials using artificial neural networks. Users can construct neural network potentials using structures of target materials and their energies obtained from first principle calculations. The generated potentials can be used to molecular dynamics or Monte Carlo simulations.
Starrydata is an open database of experimental data from figures in published papers. Thermoelectric properties such as Seebeck coefficient, electrical resistivity and thermal conductivity are presented mainly on thermoelectric materials.
PHYSBO is a Python library for researchers mainly in the materials science field to perform fast and scalable Bayesian optimization based on COMBO (Common Bayesian Optimization). Users can search the candidate with the largest objective function value from candidates listed in advance by using machine learning prediction. PHYSBO can handle a larger amount of data compared with standard implementations such as scikit-learn.
2DMAT is a framework for applying a search algorithm to a direct problem solver to find the optimal solution. In version 1.0, for solving a direct problem, 2DMAT offers the wrapper of the solver for the total-reflection high-energy positron diffraction (TRHEPD) experiment. As algorithms, it offers the Nelder-Mead method, the grid search method, the Bayesian optimization method, and the replica exchange Monte Carlo method. Users can define original direct problem solvers or the search algorithms.
OpenMX Viewer (Open source package for Material eXplorer Viewer) is a web-based graphical user interface (GUI) program for visualization and analysis of crystalline and molecular structures.
XYZ, CIF, OpenMX input/output, md(molecular dynamics) files, the Gaussian cube format such as electron density and molecular orbitals can be visualized quickly by drag-and-drop, and it is easy to analyze static/dynamic structural properties conveniently in a web browser. Several basic functionalities such as analysis of Mulliken charges, molecular dynamics, geometry optimization and band structure are included.
DAMASK is a unified multi-physics crystal plasticity simulation package. The solution of continuum mechanical boundary value problems requires a constitutive response that connects deformation and stress at each material point. This problem is solved in DAMASK on the basis of crystal plasticity using a variety of constitutive models and homogenization approaches. However, treating mechanics in isolation is no longer sufficient to study emergent advanced high-strength materials. In these materials, deformation happens interrelated with displacive phase transformation, significant heating, and potential damage evolution. Therefore, DAMASK is capable of handling multi-physics problems. Following a modular approach, additional field equations are solved in a fully coupled way using a staggered approach.
An exact diagonalization package for efficiently solving quantum spin 1/2 lattice models in almost fully spin-polarized sectors. QS3 can treat such systems with quite large system sizes, over 1000 sites. It supports calculations of wavenumber-dependence of energy-dispersion and dynamical spin structure factor.
A python package for the tight-binding method. PythTB supports tight-binding calculations of electronic structures and Berry phase in various kinds of systems. Users can use ab initio parameters obtained by Wannier90.