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.
OCTA is an integrated simulation system for soft materials developed by the joint project of industry and academia funded by Ministry of Economy, Trade and Industry(METI), Japan. OCTA consists of four simulation engines named COGNAC(Molecular dynamics simulation), PASTA(rheology simulation), SUSHI(mean field theory), MUFFIN(continuum theory) and a simulation platform (GOURMET).
Commercially-available free software for Computer-Aided Drug Development. It includes programs for compound database, protein-compound docking, structure-based drug screening, ligand-based drug screening, protein-ligand binding site prediction, molecular editor, physical property prediction, synthetic accessibility prediction, thermodynamic calculation including multi-canonical dynamics, and molecular dynamics simulations with and without acceleration using GPUs and MPI parallelization.
An application for molecular science simulation. This application covers not only traditional simulation methods implemented in existing applications but also a number of novel methods for quantum chemical calculation. It can perform ab-initio electronic state calculation for a few thousands atoms/molecules as well as trace calculation of transition states in chemical reaction for a few hundreds atoms/molecules. It can also perform high-efficient massively parallel computing on large-scale parallel computers such as the K-computer.
A post-processor of first-principles calculations for performing COHP (crystal orbital Hamilton population) and COOP (crystal orbital overlap population) chemical bonding analysis. It works with VASP, ABINIT and Quantum ESPRESSO output. The program is provided under an academic-only license.
An open-source application for pre- and post-processing for quantum chemistry calculation. This application can handle outputs from Gaussian, GAMESS, and MOPAC as well as the result of other applications via the Molden format. It supports many graphical interfaces such as Postscript, XWindows, VRML, and OpenGL, and performs visualization of molecular orbitals and electron density. It also produces animation videos of molecular vibration.
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.
The fragment molecular orbital (FMO) method can efficiently do quantum-mechanical calculations of large molecular systems by splitting the whole system into small fragments. The FMO program is distributed within quantum-chemical program suite GAMESS-US. FMO can provide various information regarding the structure and function of biopolymers, such as the interaction between a protein and a ligand.
Payware for ab initio quantum chemical calculation. This application performs high-speed quantum chemical calculation based on the density functional, Hartree-Fock theory, and MP2 theories. It can perform structure optimization, spectrum analysis, evaluation of acid dissociation constants, and so on. It can treat excited states by using TDDFT and CIS. Maestro, an application for visualization produced by the same developer, provides a useful interface for Jaguar.
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.