An open-source application for first-principles calculation utilizing pseudo-potentials and atom-localized basis sets. This application is capable of performing electronic structure calculations, structural relaxation, and molecular dynamics in a wide range of systems based on density functional theory. By adopting atom-localized basis sets, it realizes high-speed electronic calculation and linear-scaling in suitable computer systems. It can also perform electronic conductance calculations based on non-equilibrium Green’s function method.
Software framework for training a machine learning model to reproduce first-principles energies and then using the model to perform configurational sampling in disordered systems. It has been developed with an emphasis on multi-component solid-state systems such as metal and oxide alloys. At present, Quantum Espresso, VASP and OpenMX can be used as first-principles energy calculators, and aenet can be used to construct neural network potentials.
Software package that implements moment tensor potentials. Potentials can be trained and used for molecular dynamics calculations using LAMMPS. Active learning combined with molecular dynamics calculations is also available.
An open-source application for pre- and post-processing for quantum chemistry calculation. This application can handle outputs from Gaussian, GAMESS, and MOPAC as well as the result of other applications via the Molden format. It supports many graphical interfaces such as Postscript, XWindows, VRML, and OpenGL, and performs visualization of molecular orbitals and electron density. It also produces animation videos of molecular vibration.
OpenFFT is an open source parallel package for computing multi-dimensional Fast Fourier Transforms (3-D and 4-D FFTs) of both real and complex numbers of arbitrary input size. It originates from OpenMX (Open source package for Material eXplorer). OpenFFT adopts a communication-optimal domain decomposition method that is adaptive and capable of localizing data when transposing from one dimension to another for reducing the total volume of communication. It is written in C and MPI, with support for Fortran through the Fortran interface, and employs FFTW3 for computing 1-D FFTs.
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.
A Python library for manipulating symmetry operations and automatically generating symmetry-adapted multipole basis (SAMB) based on crystallographic point and space groups. By using QtDraw, users can also visualize the output of this library.
An electronic state solver distributed with GAMESS, the quantum chemical (QM) calculation software. Combining energy density analysis and Divide-and-Conquer (DC) method, accurate QM calculation with electronic correlation is solved in a short time. Highly accurate QM calculations for many-atom/nano-scale material can be solved when run on a high performance super computer.
Payware for evaluation of electron transport based on nonequilibrium Green’s function. This application is descended from the SIESTA application, and can calculate electronic transport properties of bulk materials and molecules inserted between leads by performing electronic state calculation under a finite bias. One can choose either density functional method or semiempirical method, and can control external factors such as gate voltages. It also implements structure optimization and analysis of chemical reaction paths.
An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, many-body perturbation, configuration interaction theories, and so on. This application is free only for academic use in United Kingdom. Although it histrically shares core programs with GAMESS-US, different functions have been added in later development.