XenonPy is a high-throughput material exploration framework based on machine learning technologies. This library can generate various chem/phys descriptors for machine learning to explore materials in virtual environment. Descriptors in matminer can be also used. Model training is done by PyTorch. Visualization tool for descriptor and transfer learning framework are also provided.
An application for prediction of stable and metastable structures from a chemical composition. This application applies the revolutionary algorithm to structure prediction by using various external energy calculators (VASP, GULP, Quantum Espresso, CASTEP).
xTAPP is a first-principles plane-wave pseudo-potential code. It computes band structure and electronic states with high precision for a wide range of materials including metals, oxide surfaces, solid interfaces, and so forth. It has support tools and visualization of output and input, is available as a massively parallel computer using OpenMP, MPI, and GPGPU.
Code for performing many-body calculations based on the GW method, BSE method, etc. starting from Kohn-Sham wave functions obtained using density functional theory. The code relies on wave function output from either abinit or Quantum Espresso. A python interface, Yambo-py, is also under development.
z-Pares is an app for obtaining the eigenvalues and eigenvectors for general sparse matrices using the contour integrals in the complex plane, i.e., Sakurai-Sugiura method. z-Parels is written in fortran 90/95 and supports the large scale parallelization via the two-level MPI distributed parallelism.
Analytical tool to calculate the Z2 topological number or Chern number from given band structures, which are derived from first-principles calculations or tight-binding Hamiltonians. The topological numbers are calculated from the evolution of Wannier charge center and this method is applicable to the systems without inversion symmetries.
An application for visualization of large-scale many-particle simulation. This application can visualize information on a large number of particles treated in calculation of gravitational many-body problems, and provides many features for creating animations. It implements high-speed visualization with OpenGL, and supports graphical user interface (GUI) for operations.