AFLOW (Automatic-FLOW)

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

A highly efficient framework for crystal structure exploration and property prediction dedicated to material science calculations. This application can automate the setup, execution, and analysis of the results of calculations based primarily on the density functional theory. It provides data on more than millions of crystal structures and can be used for high throughput calculations for material exploration. It also interfaces with various DFT codes (VASP, Quantum ESPRESSO, etc.).

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AlphaFold

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

An AI system for predicting protein conformation. It is possible to predict the three-dimensional structure (folding structure) of a protein from its primary sequence (amino acid sequence). It learns hundreds of thousands of protein structure databases and uses DeepMind-based deep learning techniques to predict the conformation of new proteins from their amino acid sequences.

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SeeK-path

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

A tool for generating wavevector paths in band calculations of solids. It identifies high-symmetry points in reciprocal space based on the symmetry of the crystal and provides a standardized “path” connecting them. It supports various crystal structure formats (such as POSCAR and CIF) and is compatible with many electronic structure calculation software (e.g., VASP, Quantum ESPRESSO, ABINIT). A web-based interface is also available.

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ABINIT-MP

  • Level of openness 2 ★★☆
  • Document quality 2 ★★☆
An application for quantum chemical calculation based on the fragment molecular orbital (FMO) method. This application can perform fast quantum chemical calculation of large molecules such as biopolymers, and includes graphical user interface (GUI) to help input-data preparation and analysis of simulation results. It also supports parallel computing from small clusters to massive parallel computers such as the Supercomputer Fugaku.
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Facio

  • Level of openness 2 ★★☆
  • Document quality 2 ★★☆

An application for molecular modeling and visualization. This application can be used in cooperation with other applications such as TINKER, MSMS, Firefly, GAMESS, MOPAC, and Gaussian. In particular, this application is essential to visualization of the FMO calculation in GAMESS. It also supports graphical user interface for input-file preparation, dynamic image presentation of normal-mode vibration, and visualization of energies and structures near transition states.

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DCDFTBMD

  • Level of openness 2 ★★☆
  • Document quality 0 ☆☆☆

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.

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Firefly

  • Level of openness 2 ★★☆
  • Document quality 2 ★★☆

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.

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fu-suite

  • Level of openness 2 ★★☆
  • Document quality 1 ★☆☆

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.

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FullProf

  • Level of openness 2 ★★☆
  • Document quality 2 ★★☆

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. It supports Windows and Linux. For Windows version, graphical user interface (GUI) named WinPLOTR can be used.

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RIETAN-FP

  • Level of openness 2 ★★☆
  • Document quality 2 ★★☆

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.

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