Open source software for constructing the Allegro potential model based on E(3)-equivariant graph neural networks and using the potential model for molecular dynamics simulations. The code depends on NequIP and can be run in a similar manner. Allegro scales better than NequIP since it doesn’t rely on message passing and the architecture is strictly local with respect to atom-wise environments.
A package including patches and scripts for adding transition-state calculation to the first-principles calculation application VASP. This package adds new functions to VASP such as calculation of reaction paths, transition-state structures, and rate constants, as well as a set of scripts for setting up calculations and analyzing results. A program for the Bader analysis for atomic charge assignment is also included.
RSDFT is an ab-initio program with the real-space difference method and a pseudo-potential method. Using density functional theory (DFT), this calculates electronic states in a vast range of physical systems: crystals, interfaces, molecules, etc. RSDFT is suitable for highly parallel computing because it does not need the fast Fourier transformation. By using the K-computer, this program can calculate the electronic states of around 100,000 atoms. The Gordon Bell Prize for Peak-Performance was awarded to RSDFT in 2011.
An open-source application for first-principles calculation based on pseudopotential and wavelet basis. Electronic state calculation of massive systems is performed with high accuracy and high efficiency by using adaptive mesh. Parallel computing by MPI, OpenMP, and GPU is also supported.
An open-source application for semi-empirical quantum chemical calculation based on NDDO (neglect of diatomic differential overlap) approximation. This program calculates, for a given molecule or a crystal, molecular orbits and atomic forces, as well as vibration spectra, thermal quantities (heat of formation etc.), isotopic exchange effect, force constant, and so on. It can also treat radicals and ions.
Software tool for constructing interatomic potentials based on nonlinear atomic cluster expansion. It requires the user to either prepare a fitting dataset based on pandas and ASE, or it can automatically extract data from VASP calculation results. The obtained potentials can be used for molecular dynamics simulations using LAMMPS, and it also provides the capability to calculate extrapolation grades for on-the-fly active learning.
A group of applications that perform molecular dynamics, hybrid quantum/classical mechanical simulation, search of chemical reaction path by the nudged elastic band method, and potential parameter fitting. The molecular dynamics code includes interatomic potentials for several metals and semiconductors, and is capable of parallel computation based of spatial decomposition.
Application for performing first-principles simulations with an implicit solvent model. The code is released as a patch to VASP. The user can perform molecular dynamics as well as reaction analysis using e.g., nudged elastic band method.
An open-source application for first-principles molecular dynamics simulation based on pseudo-potential and plane-wave basis set. This application enables accurate molecular dynamics by density functional theory and Car-Parrinello method. It also supports structure optimization, Born-Oppenheimer molecular dynamics, path-integral molecular dynamics, calculation of response functions, the QM/MM method, and excited-state calculation.
An open-source application for quantum chemical calculation. This package implements various methods for quantum chemical calculation such as Hartree-Fock approximation, density functional theory, coupled-cluster method, and CI (configuration interaction) method. The package is written in C++, and provides API for Python, by which users can perform for preparation of setting and execution of calculation.