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.
An open-source first-principles calculation library for pseudopotential and all-electron calculations. One of or a mixture of Gaussian and plane wave basis sets can be used. A lot of the development focuses on massively parallel calculations and linear scaling. The user can choose various calculation methods including density functional theory and Hartree-Fock.
CIF2Cell is a tool to generate a crystal structure part of an input file of first-principles calculation software from crystal structure data file in CIF format. It supports various first-principles calculation codes such as ABINIT, Quantum Espresso, and VASP.
An open-source application for electronic structure calculation based on the diffusion Monte Carlo method. By using output of other packages of first-principles quantum-chemical calculation, this package performs electronic structure calculation with high accuracy. Although its computational cost is high, various physical quantities can be evaluated very accurately. It implements an efficient parallelization algorithm, and supports massively parallel computing.
CCCM is a high-order CCM (coupled cluster method) code for lattice spin systems. It is possible to obtain the ground state and its energy of quantum spin systems in two or three dimensions.
CrySPY is a crystal structure prediction tool by utilizing first-principles calculations and a classical MD program. Only by inputting chemical composition, crystal structures can be automatically generated and searched. In ver. 0.6.1, random search, Bayesian optimization, and LAQA are available as searching algorithms. CrySPY is interfaced with VASP, Quantum ESPRESSO, and LAMMPS.
An open-source application for visualization of many-particle systems. With simple operation by graphical user interface (GUI) or by command line, this application can visualize particle positions obtained from molecular dynamics simulation as well as three-dimensional scalar quantities such as potential energies. It supports various display options on kinds and shapes of particles, and can also visualize bond formation between particles.
GPU library for pdgemm and pzgemm, which are functions of matrix-matrix operations in ScaLAPACK.
COMmon Bayesian Optimization Library (COMBO) is an open source python library for machine learning techniques. COMBO is amenable to large scale problems, because the computational time grows only linearly as the number of candidates increases. Hyperparameters of a prediction model can be automatically learned from data by maximizing type-II likelihood.
An open-source library for machine learning. Various functions on machine learning/deep learning are implemented in this package. Using flexible user-friendly description, various types of networks from simple to complex ones can be implemented. GPGPU parallel computation based on CUDA is also supported.