A library related to the symmetry of crystal structures. By providing a crystal structure, Spglib can detect information related to the symmetry of the structure, such as symmetry operations, a space group and a primitive cell. It can also generate irreducible wave numbers. Spglib is written in C, but various interfaces are available, including Python, Fortran, and Rust.
Script generation tools to manage large-scale computations on supercomputers and clusters. Moller is provided as part of the HTP-Tools package, designed to support high-throughput computations. It is a tool for generating batch job scripts for supercomputers and clusters, allowing parallel execution of programs under a series of computational conditions, such as parameter parallelism.
A benchmark framework for evaluating general-purpose, i.e., universal, machine learning potentials, along with a leaderboard based on those evaluations. Rankings are determined by a comprehensive assessment that considers the accuracy of predicted formation energy of materials, structural relaxation, and thermal conductivity. Recently, in addition to public research institutions such as universities, major companies like Meta, Microsoft, and Google have also joined the development of universal potentials, taking top positions on the leaderboard.
DDMRG (DynamicalDMRG) is a program for analyzing the dynamical properties of one-dimensional electron systems by using the density matrix renormalization group method. It simulates excited or photo-induced quantum phenomena in Mott insulators, spin-Peierls materials, organic materials, etc. Parallel computational procedures for linear and non-linear responses in low dimensional electron systems and analyzing routines for relaxation processes of excited states induced by photo-irradiation are available.
This software is for constructing inter-atomic force fields that mostly fit the results of ab-initio calculations, using multi-canonical molecular dynamic simulations. Various potential functions such as silicon, ionic crystal, and water have been pre-installed, and the user’s potential function can also be used. The default ab initio calculation solver is xTAPP and other calculation libraries are also applicable.
A set of routines for real-symmetric dense eigenproblems in supercomputers or massively parallel machines. Both of standard and general eigenproblems are supported. A fast computation is achieved by optimal hybrid solvers among eigenproblem libraries of ELPA, EigenExa and ScaLAPACK. The package includes a mini-appli that can be used in a benchmark test.
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.
An application for structure prediction based on the evolutionary algorithm. From an input of the atomic position in a unit cell and possible elements at each atomic position, this application predicts the stable structure and composition from the first-principles calculation and molecular dynamics in combination with the evolutionary algorithm. This application is written in Python, and uses Quantum ESPRESSO and GULP as an external program.
A GUI program for structure modeling of giant molecules. This application consists of two programs, “fumodel” and “fuplot”. The former supports preparation of input data for FMO in GAMESS, whereas the latter is software for making graphs from numerical results obtained by FMO.
Open source software for massively parallel quantum chemistry calculations. Energies and geometries of nano-sized molecules can be calculated without fragmentation. The program supports Hartree-Fock, density functional theory, and second-order Møller-Plesset perturbation theory calculations. The input format, execution method, and program structure are simple, and frequently used routines can be easily extracted.