PolyParGen is a free web application that automatically generates OPLS force field for molecular dynamics calculations. It is possible to create OPLS-AA parameters of macromolecules such as fullerenes with complex crosslinking structures, graphene and cyclic molecules. The generated OPLS-AA force field parameter file in Gromacs format is automatically sent to users.
Python code for a chemical database, PubChem. Users can search data in PubChem by compound name, structural information and so on. It is also possible to receive outputs as a Pandas DataFrame.
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.
A python library for pre- and post-processing of first-principles electronic structure calculations. As a pre-processing tool, it can automatically generate k-point pathways for first-principles calculations of band structures based on the crystal symmetry. It can also post-process first-principles calculation results to generate band structure and density of states plots with atomic species and orbital contributions, or visualize spin textures and Fermi surfaces. It also provides a functionality for band unfolding.
Python library for the Open Quantum Materials Database, a first-principles computational database. qmpy supports several analysis tools such as crystal structures and phase diagrams. Users can perform automatic calculations using VASP.
An application for evaluation of thermoelectric properties and its visualization. Seebeck coefficients and Peltier coefficients can be calculated from output of the first-principles applications, OpenMX and TranSIESTA. Obtained results as well as electron density and density of states can be visualized.
Code for unfolding first-principles electronic energy bands calculated using supercells into the corresponding primary-cell Brillouin zone. It uses maximally-localized Wannier functions calculated using Wannier90.
An application for adding a function of the replica exchange method to the existing applications for molecular dynamics simulation such as MODYLAS, AMBER, and CHARMM. Without changing original programs of molecular dynamics, the replica exchange method can be implemented easily. This application also shows high performance in massive parallel computing by the K-computer.
An application for the Rietveld analysis used in X-ray and neutron diffraction experiments. This application determines lattice constants and atomic coordinates from X-ray and neutron diffraction data on powder samples by pattern fitting based on the maximum entropy method (MEM). It can also analyze materials with random atomic configuration effectively. It supports Windows and Mac OS, and is still being developed actively.
A Boltzmann transport equation solver for calculating lattice thermal conductivity based on phonon information obtained from first-principles calculations. It takes into account three-phonon interactions and enables first-principles analysis of thermal transport properties in solids, including anisotropic crystals, complex structures, and those containing defects. Tutorials and input-support tools are also provided. A tool for calculating third-order force constants (thirdorder.py) is also available on the same website.