DIRAC (“Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations”) is a comprehensive software package designed for performing relativistic quantum chemistry calculations on molecular systems. It supports all-electron treatments and accommodates a range of approaches, from fully relativistic four-component calculations to non-relativistic approximations.
An open-source application for all-electron first-principles calculation based on augmented plane-wave basis. It performs electronic-state calculation such as band calculation of solids and structure optimization. The all-electron method, which treats core electrons explicitly, improves accuracy compared with pseudo-potential methods. This package can also treat strong electronic correlations by combining electronic-state calculation with the dynamical mean-field approximation.
An open-source application of semi-empirical/ab-initio quantum chemical calculation that comes under an academic license. It performs various quantum chemical calculations based on Hartree-Fock theory, density functional theory, and configuration interaction theory, yielding electronic states and enabling structure optimization and molecular spectrum analysis. Molecular dynamics calculation based on the QM/MM method is also possible by using this software in combination with GROMACS.
Python tool for automatic extraction of chemical substance information from literature. Based on natural language processing algorithms, it can extract substance names and related physical/chemical properties such as melting points and spectra from documents written in English.
An open-source application for high-accuracy electronic-state calculation based on the variational Monte Carlo method and the diffusion Monte Carlo method. Although its computational cost is high, physical properties of atoms and small molecules in the ground states and excited states are calculated with very high accuracy. Includes an application program that generates input files from output of other packages for quantum chemical calculation, such as GAMESS, Gaussian, etc.
Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs electronic-state calculation with high accuracy based on density functional theory. In addition to basic-set programs, many core-packages and plugins are included. This package can be utilized for academic research and industrial development, and also supports parallel computing.
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.
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.
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.
Open source software for building and using machine learning potentials based on E(3)-equivariant graph neural networks, which can be trained on output files of simulation codes that can be read by ASE. Molecular dynamics calculations with LAMMPS can be performed using the trained potentials.