Software package to implement Behler-Parinello neural network potentials. Potentials can be trained from structure-energy/ interatomic forces/stress data, and molecular dynamics calculations using LAMMPS can also be performed using learned potentials. A prediction uncertainty measure can also be calculated simultaneously.
PAICS is a program of quantum chemical calculation. In this program, fragment molecular orbital (FMO) method is adopted, by which large molecules including biomolecular systems can be treated with several quantum chemical approaches including HF and MP2 methods. At the same time, PaicsView has been developed, which is a supporting program for making input files and analyzing calculation results.
A python library for materials analysis. Flexible classes for representation of materials are prepared, and data for crystal structures and various material properties can be handled efficiently. This application can performs analysis of phase diagrams, Pourbaix diagrams, diffusion analyses etc. as well as electronic structure analyses such as density of states and band structures. This software is being actively developed keeping close relation with Materials Project.
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.
Ab initio quantum Monte Carlo solver for both molecular and bulk electronic systems. By using the geminal/Pfaffian wavefunction with the Jastrow correlator as the trial wavefunction, users can perform highly accurate variational calculations, structural optimizations and ab initio molecular dynamics for both classical and quantum nuclei.
A numerical library for machine learning. Various functions on machine learning (including supervised learning and unsupervised learning) are implemented in this package. Complex network can be expressed in a simple form by using data flow graphs. Efficient CPU/GPGPU parallel computation is supported to realise efficient operation on large scale data.
An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, the many-body perturbation, configuration interaction theories, and so on. While this application is a derivative of GAMESS-US for specific use of Intel compatible CPU, it does not include recently developed calculation methods such as the CC and FMO methods.
An application for DFTB (Density Functional Tight Binding) calculation combined with Divide-and-Conquer (DC) method. The DC-DFTB-K program enables geometry optimization and molecular dynamics simulation of large molecular systems with linear-scaling computational cost. DFTB electronic structure calculation of 1 million atom system has been demonstrated using MPI/OpenMP hybrid parallel computation on the K computer.
An open-source application for simulation of one-dimensional interacting electron models based on a tensor product wavefunction method. This application supports not only electronic models but also spin and bosonic models, and can evaluate various physical quantities for ground states and low-lying excited states. This application also supports time evolution, and can treat models with long-range interactions.
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.